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PUBCHEM-ZINC04685178

 MMsINC code: MMs03156237
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C(C(O\N=C(/N)\c1ccc(OC)cc1)=O)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H26N2O4/c1-14(26-18-12-8-16(9-13-18)21(2,3)4)20(24)27-23-19(22)15-6-10-17(25-5)11-7-15/h6-14H,1-5H3,(H2,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=146.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -6.40222  SlogP: 3.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291588  Sterimol/B1: 2.40616  Sterimol/B2: 3.11916  Sterimol/B3: 5.57779
  Sterimol/B4: 5.88801  Sterimol/L: 22.1444 
 
 Surface and Volume Properties
  Accessible surface: 683.477  Positive charged surface: 446.815  Negative charged surface: 236.662  Volume: 370.25
  Hydrophobic surface: 494.68  Hydrophilic surface: 188.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.