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ENAMINE-ZINC03287004

 MMsINC code: MMs01350994
Type: Ionized
Formula: C15H20N3O+
SMILES:   O=C(N(C)C1CC[NH+](CC1)C)c1ccc(cc1)C#N
InChI:   InChI=1/C15H19N3O/c1-17-9-7-14(8-10-17)18(2)15(19)13-5-3-12(11-16)4-6-13/h3-6,14H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -2.20183  SlogP: 0.307384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529348  Sterimol/B1: 3.08423  Sterimol/B2: 3.70752  Sterimol/B3: 3.78122
  Sterimol/B4: 3.87185  Sterimol/L: 17.3202 
 
 Surface and Volume Properties
  Accessible surface: 505.773  Positive charged surface: 371.462  Negative charged surface: 134.311  Volume: 271.5
  Hydrophobic surface: 352.945  Hydrophilic surface: 152.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01350993
ENAMINE-ZINC03287004