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PUBCHEM-ZINC06159809

 MMsINC code: MMs03570905
Type: Neutral
Formula: C16H24N2O
SMILES:   O=C(NC(C)C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C16H24N2O/c1-13(2)17-16(19)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)=34.4844 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: 0.0917221  Sterimol/B1: 2.47582  Sterimol/B2: 3.07761  Sterimol/B3: 4.86714
  Sterimol/B4: 6.07713  Sterimol/L: 15.5237 
 
 Surface and Volume Properties
  Accessible surface: 535.029  Positive charged surface: 385.323  Negative charged surface: 149.706  Volume: 282.875
  Hydrophobic surface: 452.032  Hydrophilic surface: 82.997
 
 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


MMs03570906
PUBCHEM-ZINC06159809