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ASINEX-ZINC00088461

 MMsINC code: MMs00072892
Type: Neutral
Formula: C18H19N3O
SMILES:   O(C)c1ccc(cc1)-c1c2CCCCCc2nc(N)c1C#N
InChI:   InChI=1/C18H19N3O/c1-22-13-9-7-12(8-10-13)17-14-5-3-2-4-6-16(14)21-18(20)15(17)11-19/h7-10H,2-6H2,1H3,(H2,20,21)

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Potential Energy
Epot(MMFF94)=91.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.5906  SlogP: 3.47992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914492  Sterimol/B1: 2.59893  Sterimol/B2: 3.72447  Sterimol/B3: 4.21307
  Sterimol/B4: 7.39689  Sterimol/L: 14.3576 
 
 Surface and Volume Properties
  Accessible surface: 527.23  Positive charged surface: 368.031  Negative charged surface: 158.114  Volume: 291.875
  Hydrophobic surface: 381.334  Hydrophilic surface: 145.896
 
 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.