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PUBCHEM-ZINC04695092

 MMsINC code: MMs03158376
Type: Neutral
Formula: C15H23N
SMILES:   N1(CCC(CC1)C)CC(C)c1ccccc1
InChI:   InChI=1/C15H23N/c1-13-8-10-16(11-9-13)12-14(2)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -2.78894  SlogP: 3.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878951  Sterimol/B1: 3.31259  Sterimol/B2: 3.44344  Sterimol/B3: 4.10403
  Sterimol/B4: 4.19109  Sterimol/L: 15.2379 
 
 Surface and Volume Properties
  Accessible surface: 474.211  Positive charged surface: 341.958  Negative charged surface: 132.252  Volume: 250
  Hydrophobic surface: 434.64  Hydrophilic surface: 39.571
 
 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


MMs03158377
PUBCHEM-ZINC04695092