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


COMGENEX-ZINC06689362

 MMsINC code: MMs01184482
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC=C)c1ccc(cc1)C
InChI:   InChI=1/C25H29N3O/c1-6-12-28(25(29)22-9-7-18(2)8-10-22)17-24-26-11-13-27(24)16-23-20(4)14-19(3)15-21(23)5/h6-11,13-15H,1,12,16-17H2,2-5H3

Download   format file 
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)=154.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.68278  SlogP: 5.52628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792882  Sterimol/B1: 2.41236  Sterimol/B2: 4.3884  Sterimol/B3: 4.70143
  Sterimol/B4: 9.60589  Sterimol/L: 17.3032 
 
 Surface and Volume Properties
  Accessible surface: 681.193  Positive charged surface: 437.338  Negative charged surface: 243.854  Volume: 408.625
  Hydrophobic surface: 583.456  Hydrophilic surface: 97.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.