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PUBCHEM-ZINC03625782

 MMsINC code: MMs03025749
Type: Ionized
Formula: C18H22N+
SMILES:   [NH+]1(CCC(CC1)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C18H21N/c1-19-14-12-18(13-15-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.381 g/mol  logS: -3.36281  SlogP: 2.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283398  Sterimol/B1: 2.56696  Sterimol/B2: 3.63297  Sterimol/B3: 3.86838
  Sterimol/B4: 7.93293  Sterimol/L: 13.075 
 
 Surface and Volume Properties
  Accessible surface: 493.479  Positive charged surface: 351.412  Negative charged surface: 142.068  Volume: 283.125
  Hydrophobic surface: 449.727  Hydrophilic surface: 43.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03025748
PUBCHEM-ZINC03625782