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CHEMDIV-ZINC01186081

 MMsINC code: MMs00863791
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)ccc4)cc3n2)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-13-10-19-20(25-26(24-19)16-8-6-15(22)7-9-16)12-18(13)23-21(27)14-4-3-5-17(11-14)28-2/h3-12H,1-2H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=124.747 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: 0.00744173  Sterimol/B1: 2.1778  Sterimol/B2: 2.21392  Sterimol/B3: 3.02545
  Sterimol/B4: 8.9201  Sterimol/L: 21.1419 
 
 Surface and Volume Properties
  Accessible surface: 658.659  Positive charged surface: 343.185  Negative charged surface: 315.474  Volume: 355.75
  Hydrophobic surface: 573.103  Hydrophilic surface: 85.556
 
 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.