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AURORAFEINCHEMIE-ZINC04062009

 MMsINC code: MMs00464947
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccc(cc1)CN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2(C)C1=O
InChI:   InChI=1/C24H25N3O4/c1-24-22-18(19-12-17(31-3)8-9-20(19)25-22)10-11-27(24)21(28)14-26(23(24)29)13-15-4-6-16(30-2)7-5-15/h4-9,12,25H,10-11,13-14H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.463  SlogP: 3.40527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056748  Sterimol/B1: 2.13121  Sterimol/B2: 5.12744  Sterimol/B3: 5.15244
  Sterimol/B4: 6.35307  Sterimol/L: 21.3821 
 
 Surface and Volume Properties
  Accessible surface: 671.654  Positive charged surface: 477.792  Negative charged surface: 188.991  Volume: 398.375
  Hydrophobic surface: 560.704  Hydrophilic surface: 110.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.