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PUBCHEM-ZINC03642991

 MMsINC code: MMs03032060
Type: Neutral
Formula: C15H21NO
SMILES:   O=C1CCN(CC1CC)CCc1ccccc1
InChI:   InChI=1/C15H21NO/c1-2-14-12-16(11-9-15(14)17)10-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.27882  SlogP: 2.53007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602633  Sterimol/B1: 2.72519  Sterimol/B2: 3.17859  Sterimol/B3: 3.26902
  Sterimol/B4: 5.49823  Sterimol/L: 15.876 
 
 Surface and Volume Properties
  Accessible surface: 485.027  Positive charged surface: 335.524  Negative charged surface: 149.502  Volume: 253
  Hydrophobic surface: 434.551  Hydrophilic surface: 50.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03032061
PUBCHEM-ZINC03642991