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AURORAFEINCHEMIE-ZINC01878374

 MMsINC code: MMs00449196
Type: Neutral
Formula: C23H24N2O4
SMILES:   O(CC(C)=C)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H24N2O4/c1-13(2)12-29-19-9-8-14(10-20(19)28-3)21-22-16(11-18(25-21)23(26)27)15-6-4-5-7-17(15)24-22/h4-10,18,21,24-25H,1,11-12H2,2-3H3,(H,26,27)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.12975  SlogP: 3.91517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168842  Sterimol/B1: 2.72266  Sterimol/B2: 4.35486  Sterimol/B3: 6.72246
  Sterimol/B4: 7.17896  Sterimol/L: 16.975 
 
 Surface and Volume Properties
  Accessible surface: 677.846  Positive charged surface: 449.654  Negative charged surface: 222.628  Volume: 378.625
  Hydrophobic surface: 512.259  Hydrophilic surface: 165.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.