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


COMGENEX-ZINC06677581

 MMsINC code: MMs01180055
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(C(C(=O)N(Cc1nccn1C)CCc1c2c([nH]c1)cccc2)c1ccccc1)C
InChI:   InChI=1/C24H26N4O2/c1-27-15-13-25-22(27)17-28(24(29)23(30-2)18-8-4-3-5-9-18)14-12-19-16-26-21-11-7-6-10-20(19)21/h3-11,13,15-16,23,26H,12,14,17H2,1-2H3/t23-/m0/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)=127.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -3.78488  SlogP: 4.58147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174315  Sterimol/B1: 4.43264  Sterimol/B2: 4.64777  Sterimol/B3: 5.24478
  Sterimol/B4: 8.81095  Sterimol/L: 15.266 
 
 Surface and Volume Properties
  Accessible surface: 678.999  Positive charged surface: 443.254  Negative charged surface: 230.624  Volume: 403.25
  Hydrophobic surface: 580.551  Hydrophilic surface: 98.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.