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ASINEX-ZINC00066876

 MMsINC code: MMs00068234
Type: Neutral
Formula: C17H19N3O2
SMILES:   o1cccc1-c1c(CC)c(nc(NC(=O)C)c1C#N)CCC
InChI:   InChI=1/C17H19N3O2/c1-4-7-14-12(5-2)16(15-8-6-9-22-15)13(10-18)17(20-14)19-11(3)21/h6,8-9H,4-5,7H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -4.69828  SlogP: 3.68652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106926  Sterimol/B1: 1.99435  Sterimol/B2: 2.79542  Sterimol/B3: 4.27995
  Sterimol/B4: 10.6431  Sterimol/L: 13.9233 
 
 Surface and Volume Properties
  Accessible surface: 544.79  Positive charged surface: 328.459  Negative charged surface: 216.331  Volume: 298.5
  Hydrophobic surface: 382.164  Hydrophilic surface: 162.626
 
 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.