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PUBCHEM-ZINC05274584

 MMsINC code: MMs03229577
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1cc2c([nH]cc2CCNC2CC(=O)N(C2=O)c2ccccc2C)cc1
InChI:   InChI=1/C21H20ClN3O2/c1-13-4-2-3-5-19(13)25-20(26)11-18(21(25)27)23-9-8-14-12-24-17-7-6-15(22)10-16(14)17/h2-7,10,12,18,23-24H,8-9,11H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -4.68002  SlogP: 3.59389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796221  Sterimol/B1: 2.11123  Sterimol/B2: 4.9814  Sterimol/B3: 6.04749
  Sterimol/B4: 6.5527  Sterimol/L: 16.4971 
 
 Surface and Volume Properties
  Accessible surface: 648.581  Positive charged surface: 339.812  Negative charged surface: 303.807  Volume: 357.5
  Hydrophobic surface: 531.9  Hydrophilic surface: 116.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.