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PUBCHEM-ZINC00745555

 MMsINC code: MMs02736275
Type: Neutral
Formula: C21H22Cl2N4O
SMILES:   Clc1cc(NC(=O)Nc2n(nc(c2)C(C)(C)C)-c2ccc(cc2)C)ccc1Cl
InChI:   InChI=1/C21H22Cl2N4O/c1-13-5-8-15(9-6-13)27-19(12-18(26-27)21(2,3)4)25-20(28)24-14-7-10-16(22)17(23)11-14/h5-12H,1-4H3,(H2,24,25,28)

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Potential Energy
Epot(MMFF94)=111.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.34 g/mol  logS: -6.57842  SlogP: 6.42902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565912  Sterimol/B1: 2.35561  Sterimol/B2: 3.45208  Sterimol/B3: 3.73687
  Sterimol/B4: 11.4794  Sterimol/L: 17.5713 
 
 Surface and Volume Properties
  Accessible surface: 699.511  Positive charged surface: 350.388  Negative charged surface: 349.123  Volume: 385.25
  Hydrophobic surface: 596.567  Hydrophilic surface: 102.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.