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PUBCHEM-ZINC02869861

 MMsINC code: MMs02948201
Type: Neutral
Formula: C30H20Cl2N4O2
SMILES:   Clc1ccccc1C(=O)Nc1ccc(cc1)-c1cnc(nc1)-c1ccc(NC(=O)c2ccccc2Cl
)cc1
InChI:   InChI=1/C30H20Cl2N4O2/c31-26-7-3-1-5-24(26)29(37)35-22-13-9-19(10-14-22)21-17-33-28(34-18-21)20-11-15-23(16-12-20)36-30(38)25-6-2-4-8-27(25)32/h1-18H,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.422 g/mol  logS: -10.8083  SlogP: 7.622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00377019  Sterimol/B1: 2.34313  Sterimol/B2: 3.46931  Sterimol/B3: 3.89148
  Sterimol/B4: 5.91142  Sterimol/L: 29.0279 
 
 Surface and Volume Properties
  Accessible surface: 837.299  Positive charged surface: 411.172  Negative charged surface: 408.877  Volume: 483.875
  Hydrophobic surface: 758.812  Hydrophilic surface: 78.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.