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PUBCHEM-ZINC05893972

 MMsINC code: MMs03432922
Type: Ionized
Formula: C14H18N3O2+
SMILES:   OCC[NH+]1CCN(CC1)C(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C14H17N3O2/c15-11-12-1-3-13(4-2-12)14(19)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -1.59575  SlogP: -1.10872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101062  Sterimol/B1: 2.57638  Sterimol/B2: 3.33495  Sterimol/B3: 4.61044
  Sterimol/B4: 5.42031  Sterimol/L: 15.9086 
 
 Surface and Volume Properties
  Accessible surface: 501.886  Positive charged surface: 359.119  Negative charged surface: 142.767  Volume: 258.625
  Hydrophobic surface: 327.573  Hydrophilic surface: 174.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03432921
PUBCHEM-ZINC05893972