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


CHEMBRIDGE-ZINC04123056

 MMsINC code: MMs00762264
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(Nc1ccc(N2CCN(CC2)CC)cc1)c1ccccc1C
InChI:   InChI=1/C20H25N3O/c1-3-22-12-14-23(15-13-22)18-10-8-17(9-11-18)21-20(24)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3,(H,21,24)

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)=165.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -4.13014  SlogP: 3.38922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320488  Sterimol/B1: 2.11204  Sterimol/B2: 4.15321  Sterimol/B3: 4.8364
  Sterimol/B4: 4.95234  Sterimol/L: 20.2806 
 
 Surface and Volume Properties
  Accessible surface: 607.458  Positive charged surface: 418.989  Negative charged surface: 188.468  Volume: 334.5
  Hydrophobic surface: 543.203  Hydrophilic surface: 64.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00762265
CHEMBRIDGE-ZINC04123056