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AURORAFEINCHEMIE-ZINC04000118

 MMsINC code: MMs00460436
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(CC)c1ccccc1\C=C\C12NC(=O)CN1c1c(cc(cc1)C)C2(C)C
InChI:   InChI=1/C23H26N2O2/c1-5-27-20-9-7-6-8-17(20)12-13-23-22(3,4)18-14-16(2)10-11-19(18)25(23)15-21(26)24-23/h6-14H,5,15H2,1-4H3,(H,24,26)/b13-12+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.4023  SlogP: 4.03082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268232  Sterimol/B1: 2.78654  Sterimol/B2: 4.07289  Sterimol/B3: 6.30179
  Sterimol/B4: 7.74729  Sterimol/L: 13.3912 
 
 Surface and Volume Properties
  Accessible surface: 630.615  Positive charged surface: 398.731  Negative charged surface: 231.885  Volume: 367.75
  Hydrophobic surface: 496.347  Hydrophilic surface: 134.268
 
 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.