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


PUBCHEM-ZINC02038066

 MMsINC code: MMs02862400
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1cc2c(N(CCN3CCNCC3)C(=O)CN=C2c2ccccc2)cc1
InChI:   InChI=1/C21H23ClN4O/c22-17-6-7-19-18(14-17)21(16-4-2-1-3-5-16)24-15-20(27)26(19)13-12-25-10-8-23-9-11-25/h1-7,14,23H,8-13,15H2

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)=149.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -4.34536  SlogP: 2.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208747  Sterimol/B1: 2.27433  Sterimol/B2: 4.38663  Sterimol/B3: 6.48105
  Sterimol/B4: 8.16146  Sterimol/L: 15.1902 
 
 Surface and Volume Properties
  Accessible surface: 635.525  Positive charged surface: 412.439  Negative charged surface: 223.086  Volume: 363.75
  Hydrophobic surface: 561.78  Hydrophilic surface: 73.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02862401
PUBCHEM-ZINC02038066