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PUBCHEM-ZINC01852933

 MMsINC code: MMs02826766
Type: Ionized
Formula: C14H19N2O+
SMILES:   OC(C1CC[NH2+]CC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2O/c17-14(10-5-7-15-8-6-10)12-9-16-13-4-2-1-3-11(12)13/h1-4,9-10,14-17H,5-8H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -1.81706  SlogP: 1.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151307  Sterimol/B1: 2.55902  Sterimol/B2: 3.66047  Sterimol/B3: 4.07217
  Sterimol/B4: 6.54075  Sterimol/L: 12.9092 
 
 Surface and Volume Properties
  Accessible surface: 457.167  Positive charged surface: 341.216  Negative charged surface: 111.829  Volume: 240.125
  Hydrophobic surface: 327.099  Hydrophilic surface: 130.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02826765
PUBCHEM-ZINC01852933