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PUBCHEM-ZINC05060539

 MMsINC code: MMs03195010
Type: Neutral
Formula: C17H19N3O
SMILES:   O(C)c1cc(ccc1)-c1cc(nc(N)c1C#N)CC(C)C
InChI:   InChI=1/C17H19N3O/c1-11(2)7-13-9-15(16(10-18)17(19)20-13)12-5-4-6-14(8-12)21-3/h4-6,8-9,11H,7H2,1-3H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -4.53217  SlogP: 3.40955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580026  Sterimol/B1: 2.9169  Sterimol/B2: 3.28876  Sterimol/B3: 4.07181
  Sterimol/B4: 6.71268  Sterimol/L: 16.5097 
 
 Surface and Volume Properties
  Accessible surface: 540.81  Positive charged surface: 367.697  Negative charged surface: 169.87  Volume: 289.375
  Hydrophobic surface: 364.92  Hydrophilic surface: 175.89
 
 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.