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PUBCHEM-ZINC05936800

MMsINC code: MMs03453081

Type: Neutral
Formula: C18H20ClN3O
SMILES:   Clc1ccccc1C(=O)NCN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C18H20ClN3O/c19-17-9-5-4-8-16(17)18(23)20-14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.831 g/mol  logS: -3.73928  SlogP: 2.8495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822701  Sterimol/B1: 3.02439  Sterimol/B2: 3.39029  Sterimol/B3: 5.1525
  Sterimol/B4: 6.21726  Sterimol/L: 17.2729 
 
 Surface and Volume Properties
  Accessible surface: 577.061  Positive charged surface: 348.359  Negative charged surface: 228.703  Volume: 315
  Hydrophobic surface: 526.873  Hydrophilic surface: 50.188
 
 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

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Ions/Tautomers related molecules: no related molecules available.