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ENAMINE-ZINC03392355

 MMsINC code: MMs01414391
Type: Neutral
Formula: C17H24N2O2
SMILES:   O1CCN(CC1)C(C(NC(=O)C1CC1)C)c1ccccc1
InChI:   InChI=1/C17H24N2O2/c1-13(18-17(20)15-7-8-15)16(14-5-3-2-4-6-14)19-9-11-21-12-10-19/h2-6,13,15-16H,7-12H2,1H3,(H,18,20)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.35645  SlogP: 2.0701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314393  Sterimol/B1: 2.35639  Sterimol/B2: 2.93935  Sterimol/B3: 6.75092
  Sterimol/B4: 7.69324  Sterimol/L: 12.7415 
 
 Surface and Volume Properties
  Accessible surface: 527.574  Positive charged surface: 372.85  Negative charged surface: 154.724  Volume: 298.25
  Hydrophobic surface: 435.118  Hydrophilic surface: 92.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01414392
ENAMINE-ZINC03392355