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PUBCHEM-ZINC06302319

 MMsINC code: MMs03667515
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1cccc1-c1nc(n(n1)C(=O)c1cc(ccc1)C)NCc1ccccc1
InChI:   InChI=1/C21H18N4O2/c1-15-7-5-10-17(13-15)20(26)25-21(22-14-16-8-3-2-4-9-16)23-19(24-25)18-11-6-12-27-18/h2-13H,14H2,1H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=106.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -6.92573  SlogP: 4.41352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409662  Sterimol/B1: 2.0412  Sterimol/B2: 3.5434  Sterimol/B3: 3.69579
  Sterimol/B4: 13.3128  Sterimol/L: 16.1226 
 
 Surface and Volume Properties
  Accessible surface: 647.445  Positive charged surface: 351.547  Negative charged surface: 295.898  Volume: 345.75
  Hydrophobic surface: 558.976  Hydrophilic surface: 88.469
 
 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.