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PUBCHEM-ZINC02187363

 MMsINC code: MMs02883342
Type: Neutral
Formula: C14H19N3O
SMILES:   O(C)c1cc(N2CCN(CC2)CCC#N)ccc1
InChI:   InChI=1/C14H19N3O/c1-18-14-5-2-4-13(12-14)17-10-8-16(9-11-17)7-3-6-15/h2,4-5,12H,3,7-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -1.66869  SlogP: 1.73088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365476  Sterimol/B1: 2.39764  Sterimol/B2: 3.1248  Sterimol/B3: 3.31682
  Sterimol/B4: 5.53044  Sterimol/L: 17.1529 
 
 Surface and Volume Properties
  Accessible surface: 497.333  Positive charged surface: 374.838  Negative charged surface: 122.495  Volume: 255.75
  Hydrophobic surface: 391.651  Hydrophilic surface: 105.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02883343
PUBCHEM-ZINC02187363