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AURORAFEINCHEMIE-ZINC02108871

 MMsINC code: MMs00450303
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CC=C
InChI:   InChI=1/C25H25N3O3/c1-3-13-27-15-22(29)28-20(25(27)30)14-18-16-9-5-7-11-19(16)26-23(18)24(28)17-10-6-8-12-21(17)31-4-2/h3,5-12,20,24,26H,1,4,13-15H2,2H3/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.90885  SlogP: 3.53297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178551  Sterimol/B1: 2.31631  Sterimol/B2: 2.44835  Sterimol/B3: 7.30378
  Sterimol/B4: 10.4142  Sterimol/L: 16.2494 
 
 Surface and Volume Properties
  Accessible surface: 673.432  Positive charged surface: 444.839  Negative charged surface: 224.437  Volume: 399
  Hydrophobic surface: 538.677  Hydrophilic surface: 134.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.