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AURORAFEINCHEMIE-ZINC03428282

 MMsINC code: MMs00456267
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H23N3O3/c1-29-21-13-12-17(15-22(21)30-2)24(28)27-20(14-16-8-4-3-5-9-16)23-25-18-10-6-7-11-19(18)26-23/h3-13,15,20H,14H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.48056  SlogP: 4.38937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599531  Sterimol/B1: 2.08118  Sterimol/B2: 2.73099  Sterimol/B3: 4.92311
  Sterimol/B4: 11.6307  Sterimol/L: 17.7923 
 
 Surface and Volume Properties
  Accessible surface: 677.74  Positive charged surface: 456.003  Negative charged surface: 221.737  Volume: 389.75
  Hydrophobic surface: 609.232  Hydrophilic surface: 68.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.