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PUBCHEM-ZINC03636349

 MMsINC code: MMs03029958
Type: Neutral
Formula: C14H24N2O
SMILES:   OC(CNc1ccc(cc1)C)CNCCCC
InChI:   InChI=1/C14H24N2O/c1-3-4-9-15-10-14(17)11-16-13-7-5-12(2)6-8-13/h5-8,14-17H,3-4,9-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.359 g/mol  logS: -2.26386  SlogP: 2.15752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017864  Sterimol/B1: 2.40949  Sterimol/B2: 3.38281  Sterimol/B3: 3.80392
  Sterimol/B4: 3.95379  Sterimol/L: 19.6148 
 
 Surface and Volume Properties
  Accessible surface: 547.184  Positive charged surface: 399.6  Negative charged surface: 147.584  Volume: 263.5
  Hydrophobic surface: 452.615  Hydrophilic surface: 94.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03029959
PUBCHEM-ZINC03636349