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


CHEMDIV-ZINC02029663

 MMsINC code: MMs00869961
Type: Tautomer
Formula: C23H25N3
SMILES:   n1c2c(CCCC2)c(N2CCN(CC2)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C23H25N3/c1-2-8-18(9-3-1)25-14-16-26(17-15-25)23-19-10-4-6-12-21(19)24-22-13-7-5-11-20(22)23/h1-4,6,8-10,12H,5,7,11,13-17H2

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)=232.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -4.86023  SlogP: 4.44014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800687  Sterimol/B1: 3.58537  Sterimol/B2: 3.5964  Sterimol/B3: 4.88115
  Sterimol/B4: 7.463  Sterimol/L: 16.4172 
 
 Surface and Volume Properties
  Accessible surface: 596.671  Positive charged surface: 407.88  Negative charged surface: 185.463  Volume: 350.625
  Hydrophobic surface: 559.801  Hydrophilic surface: 36.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00869960
CHEMDIV-ZINC02029663