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PUBCHEM-ZINC03621407

 MMsINC code: MMs03024401
Type: Ionized
Formula: C15H22N+
SMILES:   [NH+]1(CCC(CC1)C1Cc2c(C1)cccc2)C
InChI:   InChI=1/C15H21N/c1-16-8-6-12(7-9-16)15-10-13-4-2-3-5-14(13)11-15/h2-5,12,15H,6-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -3.12267  SlogP: 1.32604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159134  Sterimol/B1: 2.53915  Sterimol/B2: 3.98446  Sterimol/B3: 3.98516
  Sterimol/B4: 4.94838  Sterimol/L: 13.1897 
 
 Surface and Volume Properties
  Accessible surface: 457.541  Positive charged surface: 360.773  Negative charged surface: 96.7683  Volume: 245.375
  Hydrophobic surface: 412.654  Hydrophilic surface: 44.887
 
 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:


MMs03024400
PUBCHEM-ZINC03621407