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CHEMDIV-ZINC00426608

 MMsINC code: MMs00851694
Type: Neutral
Formula: C19H24N2O3
SMILES:   o1nc(c2CC(CCc12)C(C)(C)C)C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C19H24N2O3/c1-11-5-7-15(22)14(9-11)20-18(23)17-13-10-12(19(2,3)4)6-8-16(13)24-21-17/h5,7,9,12,22H,6,8,10H2,1-4H3,(H,20,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=111.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -5.4158  SlogP: 4.09186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506632  Sterimol/B1: 2.01624  Sterimol/B2: 2.508  Sterimol/B3: 4.21321
  Sterimol/B4: 8.0428  Sterimol/L: 15.7545 
 
 Surface and Volume Properties
  Accessible surface: 584.324  Positive charged surface: 379.6  Negative charged surface: 204.724  Volume: 320.25
  Hydrophobic surface: 422.598  Hydrophilic surface: 161.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.