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CHEMBRIDGE-ZINC04841431

 MMsINC code: MMs00798625
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O(CC[NH+]1CCN(CC1)C)c1ccccc1C(=O)CC
InChI:   InChI=1/C16H24N2O2/c1-3-15(19)14-6-4-5-7-16(14)20-13-12-18-10-8-17(2)9-11-18/h4-7H,3,8-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -1.86953  SlogP: 0.4884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21958  Sterimol/B1: 2.45458  Sterimol/B2: 2.55613  Sterimol/B3: 5.57659
  Sterimol/B4: 8.31541  Sterimol/L: 13.5969 
 
 Surface and Volume Properties
  Accessible surface: 517.94  Positive charged surface: 420.936  Negative charged surface: 97.0041  Volume: 294.875
  Hydrophobic surface: 466.071  Hydrophilic surface: 51.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00798624
CHEMBRIDGE-ZINC04841431