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CHEMDIV-ZINC04991999

MMsINC code: MMs00977191

Type: Neutral
Formula: C21H16Cl2N2O
SMILES:   Clc1ccccc1CN1C(Nc2ccccc2Cl)c2c(cccc2)C1=O
InChI:   InChI=1/C21H16Cl2N2O/c22-17-10-4-1-7-14(17)13-25-20(24-19-12-6-5-11-18(19)23)15-8-2-3-9-16(15)21(25)26/h1-12,20,24H,13H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.278 g/mol  logS: -6.25543  SlogP: 6.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195673  Sterimol/B1: 4.14887  Sterimol/B2: 4.33154  Sterimol/B3: 4.72524
  Sterimol/B4: 7.09947  Sterimol/L: 13.3957 
 
 Surface and Volume Properties
  Accessible surface: 561.28  Positive charged surface: 273.071  Negative charged surface: 288.209  Volume: 346.375
  Hydrophobic surface: 524.21  Hydrophilic surface: 37.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.