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PUBCHEM-ZINC00602170

 MMsINC code: MMs02711506
Type: Neutral
Formula: C21H19ClN4O2
SMILES:   Clc1cc2N(CCc2cc1C)C(=O)Nc1ccc(Oc2cccnc2C)nc1
InChI:   InChI=1/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.862 g/mol  logS: -4.11577  SlogP: 5.13371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472077  Sterimol/B1: 4.12546  Sterimol/B2: 4.1956  Sterimol/B3: 4.22443
  Sterimol/B4: 5.83395  Sterimol/L: 19.8657 
 
 Surface and Volume Properties
  Accessible surface: 662.387  Positive charged surface: 416.922  Negative charged surface: 245.465  Volume: 362.75
  Hydrophobic surface: 614.324  Hydrophilic surface: 48.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.