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AURORAFEINCHEMIE-ZINC03882126

 MMsINC code: MMs00457667
Type: Neutral
Formula: C24H23N3O4
SMILES:   O=C1N(c2ccc(cc2)C(OCC)=O)C(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C
InChI:   InChI=1/C24H23N3O4/c1-4-31-22(29)14-9-11-15(12-10-14)26-21(28)19-13-17-16-7-5-6-8-18(16)25-20(17)24(2,3)27(19)23(26)30/h5-12,19,25H,4,13H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.51031  SlogP: 4.28467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521639  Sterimol/B1: 2.45664  Sterimol/B2: 3.83834  Sterimol/B3: 5.51916
  Sterimol/B4: 5.54422  Sterimol/L: 21.4542 
 
 Surface and Volume Properties
  Accessible surface: 682.276  Positive charged surface: 411.676  Negative charged surface: 264.848  Volume: 390
  Hydrophobic surface: 521.744  Hydrophilic surface: 160.532
 
 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.