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


COMGENEX-ZINC04762598

 MMsINC code: MMs01158694
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCC(C)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O/c1-17(2)14-15-26-18(3)24-27-23-11-7-6-10-22(23)25(29)28(24)21-13-12-19-8-4-5-9-20(19)16-21/h4-13,16-18,26H,14-15H2,1-3H3/t18-/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)=110.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -7.44077  SlogP: 5.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139379  Sterimol/B1: 4.17503  Sterimol/B2: 4.36964  Sterimol/B3: 7.73146
  Sterimol/B4: 8.62229  Sterimol/L: 14.9315 
 
 Surface and Volume Properties
  Accessible surface: 687.879  Positive charged surface: 428.224  Negative charged surface: 250.875  Volume: 394.875
  Hydrophobic surface: 586.765  Hydrophilic surface: 101.114
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01158695
COMGENEX-ZINC04762598