logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC04793715

 MMsINC code: MMs00956985
Type: Neutral
Formula: C31H32N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCN1CCc2c(C1)cccc2)c1c2c(n(c1)C)
cccc2
InChI:   InChI=1/C31H32N4O2/c1-33-20-26(23-11-7-8-14-27(23)33)29-28(24-12-5-6-13-25(24)31(37)34(29)2)30(36)32-16-18-35-17-15-21-9-3-4-10-22(21)19-35/h3-14,20,28-29H,15-19H2,1-2H3,(H,32,36)/t28-,29-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=131.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.623 g/mol  logS: -5.45749  SlogP: 4.98437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117969  Sterimol/B1: 2.58739  Sterimol/B2: 4.27952  Sterimol/B3: 6.52614
  Sterimol/B4: 8.47643  Sterimol/L: 18.604 
 
 Surface and Volume Properties
  Accessible surface: 755.828  Positive charged surface: 513.537  Negative charged surface: 240.094  Volume: 489.375
  Hydrophobic surface: 698.874  Hydrophilic surface: 56.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00956986
CHEMDIV-ZINC04793715