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PUBCHEM-ZINC01358472

MMsINC code: MMs02799317

Type: Neutral
Formula: C18H21ClN4O
SMILES:   Clc1ccccc1CNC(=O)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C18H21ClN4O/c1-13-8-9-20-18(22-13)23-10-4-6-15(12-23)17(24)21-11-14-5-2-3-7-16(14)19/h2-3,5,7-9,15H,4,6,10-12H2,1H3,(H,21,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.846 g/mol  logS: -4.1139  SlogP: 3.23762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703709  Sterimol/B1: 3.18684  Sterimol/B2: 3.44411  Sterimol/B3: 4.33442
  Sterimol/B4: 7.66411  Sterimol/L: 15.9087 
 
 Surface and Volume Properties
  Accessible surface: 613.882  Positive charged surface: 399.3  Negative charged surface: 214.581  Volume: 327.125
  Hydrophobic surface: 548.591  Hydrophilic surface: 65.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.