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PUBCHEM-ZINC01097938

 MMsINC code: MMs02769459
Type: Neutral
Formula: C15H24N2O
SMILES:   O=C(NCC(C)C)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C15H24N2O/c1-5-17(6-2)14-9-7-13(8-10-14)15(18)16-11-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.84359  SlogP: 2.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036235  Sterimol/B1: 2.3632  Sterimol/B2: 2.47287  Sterimol/B3: 3.72516
  Sterimol/B4: 6.78161  Sterimol/L: 15.9882 
 
 Surface and Volume Properties
  Accessible surface: 531.706  Positive charged surface: 365.626  Negative charged surface: 166.08  Volume: 275.125
  Hydrophobic surface: 392.315  Hydrophilic surface: 139.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.