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AURORAFEINCHEMIE-ZINC06666098

 MMsINC code: MMs00478427
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(CC(O)CNC(C)C)C=1c2c(NC(=O)C=1CC)cccc2
InChI:   InChI=1/C17H24N2O3/c1-4-13-16(22-10-12(20)9-18-11(2)3)14-7-5-6-8-15(14)19-17(13)21/h5-8,11-12,18,20H,4,9-10H2,1-3H3,(H,19,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -3.05259  SlogP: 2.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571984  Sterimol/B1: 2.32981  Sterimol/B2: 2.54297  Sterimol/B3: 4.55664
  Sterimol/B4: 9.56466  Sterimol/L: 15.4838 
 
 Surface and Volume Properties
  Accessible surface: 580.944  Positive charged surface: 390.569  Negative charged surface: 190.376  Volume: 309.625
  Hydrophobic surface: 403.024  Hydrophilic surface: 177.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00478428
AURORAFEINCHEMIE-ZINC06666098