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AURORAFEINCHEMIE-ZINC02105206

 MMsINC code: MMs00450098
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCOC
InChI:   InChI=1/C24H25N3O4/c1-30-11-10-26-14-21(28)27-20(24(26)29)13-18-17-8-3-4-9-19(17)25-22(18)23(27)15-6-5-7-16(12-15)31-2/h3-9,12,20,23,25H,10-11,13-14H2,1-2H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.22805  SlogP: 2.60327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221794  Sterimol/B1: 3.00926  Sterimol/B2: 5.12656  Sterimol/B3: 6.64523
  Sterimol/B4: 6.67745  Sterimol/L: 16.53 
 
 Surface and Volume Properties
  Accessible surface: 688.034  Positive charged surface: 494.556  Negative charged surface: 187.685  Volume: 395.625
  Hydrophobic surface: 594.796  Hydrophilic surface: 93.238
 
 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.