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CHEMBRIDGE-ZINC00977648

 MMsINC code: MMs00649314
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)cc4)cc3n2)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-13-11-19-20(25-26(24-19)16-7-5-15(22)6-8-16)12-18(13)23-21(27)14-3-9-17(28-2)10-4-14/h3-12H,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.78966  SlogP: 4.64322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00875776  Sterimol/B1: 2.28655  Sterimol/B2: 2.52559  Sterimol/B3: 3.34958
  Sterimol/B4: 8.15862  Sterimol/L: 22.644 
 
 Surface and Volume Properties
  Accessible surface: 659.618  Positive charged surface: 344.182  Negative charged surface: 315.436  Volume: 356
  Hydrophobic surface: 574.282  Hydrophilic surface: 85.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.