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PUBCHEM-ZINC06493815

 MMsINC code: MMs03766839
Type: Neutral
Formula: C18H22N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)N(C)C)Cc1cc(ccc1)C
InChI:   InChI=1/C18H22N4O2/c1-12-5-4-6-13(9-12)10-16-19-15-7-8-22(18(24)21(2)3)11-14(15)17(23)20-16/h4-6,9H,7-8,10-11H2,1-3H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -3.11085  SlogP: 1.70719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872257  Sterimol/B1: 2.38765  Sterimol/B2: 2.92932  Sterimol/B3: 5.99173
  Sterimol/B4: 6.33656  Sterimol/L: 16.4924 
 
 Surface and Volume Properties
  Accessible surface: 581.809  Positive charged surface: 438.585  Negative charged surface: 143.223  Volume: 316.875
  Hydrophobic surface: 476.616  Hydrophilic surface: 105.193
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.