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PUBCHEM-ZINC03640411

 MMsINC code: MMs03031016
Type: Neutral
Formula: C15H23N
SMILES:   N1(CC(CC1)(CCC)c1cc(ccc1)C)C
InChI:   InChI=1/C15H23N/c1-4-8-15(9-10-16(3)12-15)14-7-5-6-13(2)11-14/h5-7,11H,4,8-10,12H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -3.2491  SlogP: 3.36842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278915  Sterimol/B1: 2.0406  Sterimol/B2: 4.15755  Sterimol/B3: 4.358
  Sterimol/B4: 7.75178  Sterimol/L: 12.8166 
 
 Surface and Volume Properties
  Accessible surface: 470.752  Positive charged surface: 356.665  Negative charged surface: 114.087  Volume: 250.625
  Hydrophobic surface: 444.095  Hydrophilic surface: 26.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03031017
PUBCHEM-ZINC03640411