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CHEMBRIDGE-ZINC04990121

 MMsINC code: MMs00822413
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)CC
InChI:   InChI=1/C15H24N2O2/c1-4-16-7-9-17(10-8-16)12-13-5-6-14(18-2)11-15(13)19-3/h5-6,11H,4,7-10,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -1.73103  SlogP: 2.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122543  Sterimol/B1: 2.72505  Sterimol/B2: 3.59093  Sterimol/B3: 4.98298
  Sterimol/B4: 5.70556  Sterimol/L: 15.5654 
 
 Surface and Volume Properties
  Accessible surface: 520.62  Positive charged surface: 440.632  Negative charged surface: 79.9879  Volume: 277.625
  Hydrophobic surface: 477.906  Hydrophilic surface: 42.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00822414
CHEMBRIDGE-ZINC04990121