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


CHEMDIV-ZINC06806946

 MMsINC code: MMs01034402
Type: Neutral
Formula: C25H25N5O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C25H25N5O/c31-25(29-17-15-27(16-18-29)20-21-9-3-1-4-10-21)23-19-26-30(22-11-5-2-6-12-22)24(23)28-13-7-8-14-28/h1-14,19H,15-18,20H2

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)=138.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -3.86591  SlogP: 3.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813459  Sterimol/B1: 2.41327  Sterimol/B2: 3.31303  Sterimol/B3: 4.55924
  Sterimol/B4: 7.87651  Sterimol/L: 18.5958 
 
 Surface and Volume Properties
  Accessible surface: 684.824  Positive charged surface: 430.232  Negative charged surface: 254.592  Volume: 406.875
  Hydrophobic surface: 616.378  Hydrophilic surface: 68.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01034403
CHEMDIV-ZINC06806946