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


NCID-ZINC05850241

 MMsINC code: MMs02507693
Type: Neutral
Formula: C31H37N5O
SMILES:   Oc1c(cc(Nc2c3c(nc4c2[nH]c2c4cccc2)cccc3)cc1CN(CC)CC)CN(CC)CC
InChI:   InChI=1/C31H37N5O/c1-5-35(6-2)19-21-17-23(18-22(31(21)37)20-36(7-3)8-4)32-28-24-13-9-11-15-26(24)33-29-25-14-10-12-16-27(25)34-30(28)29/h9-18,34,37H,5-8,19-20H2,1-4H3,(H,32,33)

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)=86.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.671 g/mol  logS: -6.38891  SlogP: 7.5349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330091  Sterimol/B1: 2.44662  Sterimol/B2: 5.33283  Sterimol/B3: 6.83743
  Sterimol/B4: 10.084  Sterimol/L: 17.4803 
 
 Surface and Volume Properties
  Accessible surface: 847.224  Positive charged surface: 573.099  Negative charged surface: 264.079  Volume: 515.375
  Hydrophobic surface: 711.466  Hydrophilic surface: 135.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02507694
NCID-ZINC05850241