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PUBCHEM-ZINC03634566

 MMsINC code: MMs03028968
Type: Neutral
Formula: C15H21N
SMILES:   N(CCC=1c2c(CC=1)cccc2)(CC)CC
InChI:   InChI=1/C15H21N/c1-3-16(4-2)12-11-14-10-9-13-7-5-6-8-15(13)14/h5-8,10H,3-4,9,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.8054  SlogP: 3.35797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727928  Sterimol/B1: 2.48963  Sterimol/B2: 3.76173  Sterimol/B3: 4.19256
  Sterimol/B4: 5.52824  Sterimol/L: 13.5876 
 
 Surface and Volume Properties
  Accessible surface: 477.435  Positive charged surface: 338.618  Negative charged surface: 138.816  Volume: 246.625
  Hydrophobic surface: 418.372  Hydrophilic surface: 59.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03028969
PUBCHEM-ZINC03634566