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


CHEMDIV-ZINC06803401

 MMsINC code: MMs01030556
Type: Neutral
Formula: C27H29N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCN(CC)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H29N3O2/c1-2-29(22-13-7-4-8-14-22)18-17-28-19-24-23-15-9-10-16-25(23)30(26(24)27(31)32)20-21-11-5-3-6-12-21/h3-16,28H,2,17-20H2,1H3,(H,31,32)

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)=102.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.24847  SlogP: 5.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379859  Sterimol/B1: 3.16993  Sterimol/B2: 4.06522  Sterimol/B3: 4.19582
  Sterimol/B4: 8.03918  Sterimol/L: 19.3846 
 
 Surface and Volume Properties
  Accessible surface: 746.627  Positive charged surface: 454.897  Negative charged surface: 286.036  Volume: 438
  Hydrophobic surface: 619.158  Hydrophilic surface: 127.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.