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PUBCHEM-ZINC03732996

 MMsINC code: MMs03061824
Type: Neutral
Formula: C15H21N
SMILES:   N1CCC(Cc2ccccc2)C1C1CCC1
InChI:   InChI=1/C15H21N/c1-2-5-12(6-3-1)11-14-9-10-16-15(14)13-7-4-8-13/h1-3,5-6,13-16H,4,7-11H2/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.75772  SlogP: 3.00727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114415  Sterimol/B1: 3.11824  Sterimol/B2: 3.23582  Sterimol/B3: 3.25306
  Sterimol/B4: 5.99271  Sterimol/L: 13.0892 
 
 Surface and Volume Properties
  Accessible surface: 456.909  Positive charged surface: 216.221  Negative charged surface: 95.6578  Volume: 240.25
  Hydrophobic surface: 434.673  Hydrophilic surface: 22.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03061825
PUBCHEM-ZINC03732996