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


CHEMDIV-ZINC04792784

 MMsINC code: MMs00956587
Type: Neutral
Formula: C27H32N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H32N4O3/c1-29-18-22(19-8-5-6-11-23(19)29)25-24(20-9-3-4-10-21(20)27(33)30(25)2)26(32)28-12-7-13-31-14-16-34-17-15-31/h3-6,8-11,18,24-25H,7,12-17H2,1-2H3,(H,28,32)/t24-,25-/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)=117.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.578 g/mol  logS: -3.99897  SlogP: 3.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120947  Sterimol/B1: 3.78727  Sterimol/B2: 4.02938  Sterimol/B3: 6.64185
  Sterimol/B4: 7.98439  Sterimol/L: 17.6613 
 
 Surface and Volume Properties
  Accessible surface: 733.658  Positive charged surface: 557.463  Negative charged surface: 173.998  Volume: 451.75
  Hydrophobic surface: 664.223  Hydrophilic surface: 69.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00956588
CHEMDIV-ZINC04792784