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AURORAFEINCHEMIE-ZINC02098490

 MMsINC code: MMs00449803
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc(ccc1OC)CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2C)C1=O
InChI:   InChI=1/C24H25N3O4/c1-14-23-17(16-6-4-5-7-18(16)25-23)11-19-24(29)26(13-22(28)27(14)19)12-15-8-9-20(30-2)21(10-15)31-3/h4-10,14,19,25H,11-13H2,1-3H3/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.463  SlogP: 3.40367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975973  Sterimol/B1: 2.13051  Sterimol/B2: 3.61355  Sterimol/B3: 5.91023
  Sterimol/B4: 6.87313  Sterimol/L: 19.1555 
 
 Surface and Volume Properties
  Accessible surface: 679.062  Positive charged surface: 471.753  Negative charged surface: 201.36  Volume: 397.5
  Hydrophobic surface: 552.678  Hydrophilic surface: 126.384
 
 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.