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AURORAFEINCHEMIE-ZINC02128062

 MMsINC code: MMs00451066
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.758 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: 0.100168  Sterimol/B1: 3.97096  Sterimol/B2: 4.10153  Sterimol/B3: 4.71877
  Sterimol/B4: 8.02178  Sterimol/L: 17.1923 
 
 Surface and Volume Properties
  Accessible surface: 640.876  Positive charged surface: 401.041  Negative charged surface: 239.835  Volume: 368
  Hydrophobic surface: 511.778  Hydrophilic surface: 129.098
 
 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.