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AURORAFEINCHEMIE-ZINC02128033

 MMsINC code: MMs00451065
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1cc(OC)ccc1\C=C\C12NC(=O)CN1c1c(cc(cc1)C)C2(C)C
InChI:   InChI=1/C23H26N2O3/c1-15-6-9-19-18(12-15)22(2,3)23(24-21(26)14-25(19)23)11-10-16-7-8-17(27-4)13-20(16)28-5/h6-13H,14H2,1-5H3,(H,24,26)/b11-10+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.12547  SlogP: 3.64932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218912  Sterimol/B1: 2.12869  Sterimol/B2: 2.33812  Sterimol/B3: 7.53083
  Sterimol/B4: 7.79876  Sterimol/L: 15.6356 
 
 Surface and Volume Properties
  Accessible surface: 644.076  Positive charged surface: 449.216  Negative charged surface: 194.859  Volume: 372.5
  Hydrophobic surface: 523.101  Hydrophilic surface: 120.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.