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PUBCHEM-ZINC02016828

 MMsINC code: MMs02852718
Type: Ionized
Formula: C16H23N2+
SMILES:   [NH+]1(CC)C(CCC1(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H22N2/c1-4-18-15(9-10-16(18,2)3)13-11-17-14-8-6-5-7-12(13)14/h5-8,11,15,17H,4,9-10H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -3.05585  SlogP: 2.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19554  Sterimol/B1: 2.31484  Sterimol/B2: 2.49312  Sterimol/B3: 5.52882
  Sterimol/B4: 5.89027  Sterimol/L: 13.923 
 
 Surface and Volume Properties
  Accessible surface: 474.619  Positive charged surface: 327.614  Negative charged surface: 144.576  Volume: 269.75
  Hydrophobic surface: 384.773  Hydrophilic surface: 89.846
 
 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:


MMs02852717
PUBCHEM-ZINC02016828