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PUBCHEM-ZINC06461933

 MMsINC code: MMs03748678
Type: Neutral
Formula: C19H21N3O2
SMILES:   O(C(=O)c1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)CCC)C
InChI:   InChI=1/C19H21N3O2/c1-4-6-16-14(5-2)17(15(11-20)18(21)22-16)12-7-9-13(10-8-12)19(23)24-3/h7-10H,4-6H2,1-3H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -5.02399  SlogP: 3.50392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833358  Sterimol/B1: 2.26406  Sterimol/B2: 2.48585  Sterimol/B3: 4.67588
  Sterimol/B4: 8.53283  Sterimol/L: 16.7383 
 
 Surface and Volume Properties
  Accessible surface: 594.542  Positive charged surface: 402.951  Negative charged surface: 190.18  Volume: 325
  Hydrophobic surface: 374.216  Hydrophilic surface: 220.326
 
 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.