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PUBCHEM-ZINC04551463

 MMsINC code: MMs03132983
Type: Neutral
Formula: C16H24N2O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C16H24N2O/c1-13(2)16(19)17-15-8-10-18(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.39218  SlogP: 2.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701618  Sterimol/B1: 3.15078  Sterimol/B2: 3.94625  Sterimol/B3: 4.11052
  Sterimol/B4: 4.89684  Sterimol/L: 15.8906 
 
 Surface and Volume Properties
  Accessible surface: 534.723  Positive charged surface: 381.827  Negative charged surface: 152.896  Volume: 280.625
  Hydrophobic surface: 457.587  Hydrophilic surface: 77.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03132984
PUBCHEM-ZINC04551463