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AURORAFEINCHEMIE-ZINC04000009

 MMsINC code: MMs00460373
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C(C)C)c1ccc(cc1)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C23H26N2O2/c1-16(2)27-18-11-9-17(10-12-18)13-14-23-22(3,4)19-7-5-6-8-20(19)25(23)15-21(26)24-23/h5-14,16H,15H2,1-4H3,(H,24,26)/b14-13+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.25559  SlogP: 4.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111225  Sterimol/B1: 3.39746  Sterimol/B2: 4.39149  Sterimol/B3: 5.68912
  Sterimol/B4: 6.14729  Sterimol/L: 16.3693 
 
 Surface and Volume Properties
  Accessible surface: 634.22  Positive charged surface: 391.788  Negative charged surface: 242.432  Volume: 367
  Hydrophobic surface: 479.897  Hydrophilic surface: 154.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.