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PUBCHEM-ZINC01648731

 MMsINC code: MMs02817647
Type: Neutral
Formula: C16H19N3O
SMILES:   O1C(C)(C)C(CCC1(C)c1[nH]c2c(n1)cccc2)C#N
InChI:   InChI=1/C16H19N3O/c1-15(2)11(10-17)8-9-16(3,20-15)14-18-12-6-4-5-7-13(12)19-14/h4-7,11H,8-9H2,1-3H3,(H,18,19)/t11-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -3.42046  SlogP: 3.81838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168617  Sterimol/B1: 2.74555  Sterimol/B2: 3.70149  Sterimol/B3: 5.52312
  Sterimol/B4: 5.53033  Sterimol/L: 13.7071 
 
 Surface and Volume Properties
  Accessible surface: 503.066  Positive charged surface: 302.02  Negative charged surface: 201.046  Volume: 270
  Hydrophobic surface: 362.955  Hydrophilic surface: 140.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.