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PUBCHEM-ZINC03616293

 MMsINC code: MMs03023161
Type: Neutral
Formula: C15H24N2O
SMILES:   O=C(NC(CC)c1ccccc1)C(NCCC)C
InChI:   InChI=1/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16H,4-5,11H2,1-3H3,(H,17,18)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.68312  SlogP: 2.7375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637921  Sterimol/B1: 3.04954  Sterimol/B2: 3.75353  Sterimol/B3: 3.90068
  Sterimol/B4: 5.48027  Sterimol/L: 16.7905 
 
 Surface and Volume Properties
  Accessible surface: 534.352  Positive charged surface: 362.952  Negative charged surface: 171.401  Volume: 275.125
  Hydrophobic surface: 437.963  Hydrophilic surface: 96.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03023162
PUBCHEM-ZINC03616293