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NCID-ZINC05567060

 MMsINC code: MMs02475868
Type: Ionized
Formula: C14H19N2O+
SMILES:   Oc1ccc(cc1C1[NH+](CCC(C1)C#N)C)C
InChI:   InChI=1/C14H18N2O/c1-10-3-4-14(17)12(7-10)13-8-11(9-15)5-6-16(13)2/h3-4,7,11,13,17H,5-6,8H2,1-2H3/p+1/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.03014  SlogP: 1.2855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238866  Sterimol/B1: 2.33158  Sterimol/B2: 3.94037  Sterimol/B3: 4.71061
  Sterimol/B4: 6.81042  Sterimol/L: 12.122 
 
 Surface and Volume Properties
  Accessible surface: 457.91  Positive charged surface: 326.493  Negative charged surface: 131.418  Volume: 246.125
  Hydrophobic surface: 323.806  Hydrophilic surface: 134.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02475867
NCID-ZINC05567060