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CHEMBLOCK-ZINC04625527

 MMsINC code: MMs00565371
Type: Neutral
Formula: C20H27N3O3
SMILES:   O1C(CC(C)(C)c2ccccc2)(C)C(O)(N(CCc2[nH]cnc2)C1=O)C
InChI:   InChI=1/C20H27N3O3/c1-18(2,15-8-6-5-7-9-15)13-19(3)20(4,25)23(17(24)26-19)11-10-16-12-21-14-22-16/h5-9,12,14,25H,10-11,13H2,1-4H3,(H,21,22)/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=138.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.03871  SlogP: 3.23947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116671  Sterimol/B1: 2.22497  Sterimol/B2: 3.41968  Sterimol/B3: 4.80367
  Sterimol/B4: 7.45037  Sterimol/L: 17.7847 
 
 Surface and Volume Properties
  Accessible surface: 597.51  Positive charged surface: 397.425  Negative charged surface: 200.086  Volume: 353.5
  Hydrophobic surface: 429.255  Hydrophilic surface: 168.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00565372
CHEMBLOCK-ZINC04625527