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CHEMDIV-ZINC07004101

 MMsINC code: MMs01070291
Type: Neutral
Formula: C24H21ClN4O
SMILES:   Clc1cc(C)c(NC(=O)c2c3c(nc(c2)C2CC2)n(nc3C)-c2ccccc2)cc1
InChI:   InChI=1/C24H21ClN4O/c1-14-12-17(25)10-11-20(14)27-24(30)19-13-21(16-8-9-16)26-23-22(19)15(2)28-29(23)18-6-4-3-5-7-18/h3-7,10-13,16H,8-9H2,1-2H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=139.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.912 g/mol  logS: -7.15742  SlogP: 5.82044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278026  Sterimol/B1: 2.70711  Sterimol/B2: 3.40199  Sterimol/B3: 4.94671
  Sterimol/B4: 7.38743  Sterimol/L: 19.7863 
 
 Surface and Volume Properties
  Accessible surface: 688.043  Positive charged surface: 355.583  Negative charged surface: 327.6  Volume: 396.125
  Hydrophobic surface: 607.317  Hydrophilic surface: 80.726
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.