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PUBCHEM-ZINC06357849

 MMsINC code: MMs03684203
Type: Neutral
Formula: C18H20N4O2
SMILES:   o1cccc1-c1nc(n(n1)C(=O)CC(C)C)NCc1ccccc1
InChI:   InChI=1/C18H20N4O2/c1-13(2)11-16(23)22-18(19-12-14-7-4-3-5-8-14)20-17(21-22)15-9-6-10-24-15/h3-10,13H,11-12H2,1-2H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -5.92348  SlogP: 4.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717991  Sterimol/B1: 2.54073  Sterimol/B2: 3.17547  Sterimol/B3: 4.08561
  Sterimol/B4: 12.3067  Sterimol/L: 15.8637 
 
 Surface and Volume Properties
  Accessible surface: 621.987  Positive charged surface: 378.782  Negative charged surface: 243.205  Volume: 321
  Hydrophobic surface: 500.4  Hydrophilic surface: 121.587
 
 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.