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CHEMBRIDGE-ZINC04831867

 MMsINC code: MMs00794723
Type: Neutral
Formula: C23H22N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)CCc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O2/c1-17-9-12-19(13-10-17)22-25-23(24-16-20-8-5-15-29-20)27(26-22)21(28)14-11-18-6-3-2-4-7-18/h2-10,12-13,15H,11,14,16H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=86.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -7.05324  SlogP: 4.99799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513801  Sterimol/B1: 2.33032  Sterimol/B2: 3.63046  Sterimol/B3: 3.64045
  Sterimol/B4: 14.6373  Sterimol/L: 16.9111 
 
 Surface and Volume Properties
  Accessible surface: 722.242  Positive charged surface: 413.401  Negative charged surface: 308.841  Volume: 381.625
  Hydrophobic surface: 636.635  Hydrophilic surface: 85.607
 
 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.