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ASINEX-ZINC00830867

 MMsINC code: MMs00185293
Type: Neutral
Formula: C23H28N2O3
SMILES:   Oc1c(C)c(O)cc(C)c1\C=N\NC(=O)C1CC1c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H28N2O3/c1-13-10-20(26)14(2)21(27)19(13)12-24-25-22(28)18-11-17(18)15-6-8-16(9-7-15)23(3,4)5/h6-10,12,17-18,26-27H,11H2,1-5H3,(H,25,28)/b24-12+/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=133.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.51134  SlogP: 4.26594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410715  Sterimol/B1: 1.97199  Sterimol/B2: 3.61763  Sterimol/B3: 5.32759
  Sterimol/B4: 7.61286  Sterimol/L: 21.4516 
 
 Surface and Volume Properties
  Accessible surface: 701.555  Positive charged surface: 455.234  Negative charged surface: 246.321  Volume: 389
  Hydrophobic surface: 492.106  Hydrophilic surface: 209.449
 
 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: no related molecules available.