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ASINEX-ZINC02267598

 MMsINC code: MMs00266716
Type: Neutral
Formula: C22H19N3
SMILES:   n1nc(Nc2cc(ccc2C)C)c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C22H19N3/c1-15-12-13-16(2)20(14-15)23-22-19-11-7-6-10-18(19)21(24-25-22)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=136.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.415 g/mol  logS: -6.95859  SlogP: 5.65724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471829  Sterimol/B1: 2.10962  Sterimol/B2: 2.24672  Sterimol/B3: 4.46117
  Sterimol/B4: 9.77275  Sterimol/L: 16.0128 
 
 Surface and Volume Properties
  Accessible surface: 595.203  Positive charged surface: 323.462  Negative charged surface: 258.577  Volume: 330.5
  Hydrophobic surface: 559.456  Hydrophilic surface: 35.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.