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AURORAFEINCHEMIE-ZINC02160281

 MMsINC code: MMs00451966
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C)c1ccccc1\C=C\C12NC(=O)CN1c1c(cc(cc1)CC)C2(C)C
InChI:   InChI=1/C23H26N2O2/c1-5-16-10-11-19-18(14-16)22(2,3)23(24-21(26)15-25(19)23)13-12-17-8-6-7-9-20(17)27-4/h6-14H,5,15H2,1-4H3,(H,24,26)/b13-12+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.59031  SlogP: 3.89467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980423  Sterimol/B1: 3.66299  Sterimol/B2: 4.6082  Sterimol/B3: 5.16902
  Sterimol/B4: 7.19328  Sterimol/L: 17.3256 
 
 Surface and Volume Properties
  Accessible surface: 633.762  Positive charged surface: 414.795  Negative charged surface: 218.967  Volume: 369.125
  Hydrophobic surface: 505.384  Hydrophilic surface: 128.378
 
 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.