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CHEMDIV-ZINC06818562

 MMsINC code: MMs01042075
Type: Neutral
Formula: C21H26N2O3
SMILES:   o1nc(cc1-c1ccccc1OC)C(=O)N1CC2(CC(CC1C2)(C)C)C
InChI:   InChI=1/C21H26N2O3/c1-20(2)10-14-11-21(3,12-20)13-23(14)19(24)16-9-18(26-22-16)15-7-5-6-8-17(15)25-4/h5-9,14H,10-13H2,1-4H3/t14-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=122.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -5.08315  SlogP: 4.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674106  Sterimol/B1: 2.88092  Sterimol/B2: 3.16705  Sterimol/B3: 5.18675
  Sterimol/B4: 6.742  Sterimol/L: 17.0752 
 
 Surface and Volume Properties
  Accessible surface: 615.496  Positive charged surface: 422.807  Negative charged surface: 192.689  Volume: 350.125
  Hydrophobic surface: 515.465  Hydrophilic surface: 100.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.