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PUBCHEM-ZINC02016824

 MMsINC code: MMs02852714
Type: Ionized
Formula: C15H21N2+
SMILES:   [NH+]1(C)C(CCC1(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2/c1-15(2)9-8-14(17(15)3)12-10-16-13-7-5-4-6-11(12)13/h4-7,10,14,16H,8-9H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.72864  SlogP: 2.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138911  Sterimol/B1: 2.85649  Sterimol/B2: 3.62018  Sterimol/B3: 4.49518
  Sterimol/B4: 5.5145  Sterimol/L: 13.6051 
 
 Surface and Volume Properties
  Accessible surface: 461.641  Positive charged surface: 323.849  Negative charged surface: 134.632  Volume: 251.75
  Hydrophobic surface: 371.331  Hydrophilic surface: 90.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02852713
PUBCHEM-ZINC02016824