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AURORAFEINCHEMIE-ZINC04029400

 MMsINC code: MMs00463418
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccccc1CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2(C)C)C1=O
InChI:   InChI=1/C24H25N3O3/c1-24(2)22-17(16-9-5-6-10-18(16)25-22)12-19-23(29)26(14-21(28)27(19)24)13-15-8-4-7-11-20(15)30-3/h4-11,19,25H,12-14H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.73983  SlogP: 3.78517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103616  Sterimol/B1: 2.18456  Sterimol/B2: 4.01527  Sterimol/B3: 4.40213
  Sterimol/B4: 8.42082  Sterimol/L: 17.7685 
 
 Surface and Volume Properties
  Accessible surface: 640.073  Positive charged surface: 427.256  Negative charged surface: 207.378  Volume: 387.125
  Hydrophobic surface: 546.784  Hydrophilic surface: 93.289
 
 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.