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PUBCHEM-ZINC00745210

 MMsINC code: MMs02736233
Type: Neutral
Formula: C18H24Cl2N4O
SMILES:   Clc1cc(NC(=O)Nc2n(nc(c2)C(C)(C)C)C(C)(C)C)ccc1Cl
InChI:   InChI=1/C18H24Cl2N4O/c1-17(2,3)14-10-15(24(23-14)18(4,5)6)22-16(25)21-11-7-8-12(19)13(20)9-11/h7-10H,1-6H3,(H2,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.323 g/mol  logS: -5.26227  SlogP: 6.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789194  Sterimol/B1: 2.54416  Sterimol/B2: 2.60769  Sterimol/B3: 4.88539
  Sterimol/B4: 8.91334  Sterimol/L: 16.304 
 
 Surface and Volume Properties
  Accessible surface: 647.764  Positive charged surface: 351.466  Negative charged surface: 296.299  Volume: 357.25
  Hydrophobic surface: 505.074  Hydrophilic surface: 142.69
 
 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.