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AURORAFEINCHEMIE-ZINC02096661

 MMsINC code: MMs00449705
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1cc(OC)ccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C
InChI:   InChI=1/C23H23N3O4/c1-25-12-20(27)26-18(23(25)28)11-16-14-6-4-5-7-17(14)24-21(16)22(26)15-9-8-13(29-2)10-19(15)30-3/h4-10,18,22,24H,11-12H2,1-3H3/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.13579  SlogP: 2.59527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236527  Sterimol/B1: 2.09943  Sterimol/B2: 3.00856  Sterimol/B3: 5.70403
  Sterimol/B4: 12.1304  Sterimol/L: 14.4499 
 
 Surface and Volume Properties
  Accessible surface: 643.496  Positive charged surface: 470.527  Negative charged surface: 168.234  Volume: 378.125
  Hydrophobic surface: 551.214  Hydrophilic surface: 92.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.