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AURORAFEINCHEMIE-ZINC05205375

 MMsINC code: MMs00472813
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(NC(C(=O)Nc1cc(ccc1)C)c1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-17-8-7-13-21(14-17)27-25(30)23(18-9-3-2-4-10-18)28-24(29)22-15-19-11-5-6-12-20(19)16-26-22/h2-14,22-23,26H,15-16H2,1H3,(H,27,30)(H,28,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.72007  SlogP: 3.86739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817445  Sterimol/B1: 3.68245  Sterimol/B2: 4.9705  Sterimol/B3: 5.23559
  Sterimol/B4: 7.14177  Sterimol/L: 20.0744 
 
 Surface and Volume Properties
  Accessible surface: 699.397  Positive charged surface: 428.59  Negative charged surface: 270.806  Volume: 399.375
  Hydrophobic surface: 606.831  Hydrophilic surface: 92.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.