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AURORAFEINCHEMIE-ZINC02628240

 MMsINC code: MMs00455206
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1cc(OC)ccc1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H23N3O3/c1-29-17-12-13-18(22(15-17)30-2)24(28)27-21(14-16-8-4-3-5-9-16)23-25-19-10-6-7-11-20(19)26-23/h3-13,15,21H,14H2,1-2H3,(H,25,26)(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.042 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: 0.0645165  Sterimol/B1: 2.10536  Sterimol/B2: 2.86691  Sterimol/B3: 4.8192
  Sterimol/B4: 11.7415  Sterimol/L: 16.6989 
 
 Surface and Volume Properties
  Accessible surface: 668.984  Positive charged surface: 452.585  Negative charged surface: 216.399  Volume: 388.5
  Hydrophobic surface: 609.667  Hydrophilic surface: 59.317
 
 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.