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AURORAFEINCHEMIE-ZINC02106826

 MMsINC code: MMs00450185
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccc(cc1)CCN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2(C)C)C1=O
InChI:   InChI=1/C25H27N3O3/c1-25(2)23-19(18-6-4-5-7-20(18)26-23)14-21-24(30)27(15-22(29)28(21)25)13-12-16-8-10-17(31-3)11-9-16/h4-11,21,26H,12-15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.8013  SlogP: 3.56124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350574  Sterimol/B1: 2.38359  Sterimol/B2: 3.13755  Sterimol/B3: 4.47918
  Sterimol/B4: 8.82191  Sterimol/L: 21.3337 
 
 Surface and Volume Properties
  Accessible surface: 687.413  Positive charged surface: 450.741  Negative charged surface: 231.233  Volume: 406.375
  Hydrophobic surface: 579.475  Hydrophilic surface: 107.938
 
 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.