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PUBCHEM-ZINC04128890

 MMsINC code: MMs03093409
Type: Ionized
Formula: C16H24N+
SMILES:   [NH2+](C(Cc1c2CCCc2cc2c1CCC2)C)C
InChI:   InChI=1/C16H23N/c1-11(17-2)9-16-14-7-3-5-12(14)10-13-6-4-8-15(13)16/h10-11,17H,3-9H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.375 g/mol  logS: -4.21171  SlogP: 1.78805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238206  Sterimol/B1: 2.63349  Sterimol/B2: 5.24752  Sterimol/B3: 5.59162
  Sterimol/B4: 6.18829  Sterimol/L: 11.1671 
 
 Surface and Volume Properties
  Accessible surface: 478.446  Positive charged surface: 378.457  Negative charged surface: 99.9895  Volume: 262
  Hydrophobic surface: 426.554  Hydrophilic surface: 51.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03093408
PUBCHEM-ZINC04128890