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CHEMBLOCK-ZINC01428035

 MMsINC code: MMs00522101
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C1N=C(N(CCCn2ccnc2C)C(C)=C1c1ccccc1)C
InChI:   InChI=1/C19H22N4O/c1-14-18(17-8-5-4-6-9-17)19(24)21-16(3)23(14)12-7-11-22-13-10-20-15(22)2/h4-6,8-10,13H,7,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.13825  SlogP: 3.53982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726829  Sterimol/B1: 2.5431  Sterimol/B2: 4.49659  Sterimol/B3: 4.5947
  Sterimol/B4: 6.49239  Sterimol/L: 15.8692 
 
 Surface and Volume Properties
  Accessible surface: 580.141  Positive charged surface: 362.172  Negative charged surface: 217.97  Volume: 328
  Hydrophobic surface: 475.067  Hydrophilic surface: 105.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.