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AURORAFEINCHEMIE-ZINC06188322

 MMsINC code: MMs00476782
Type: Neutral
Formula: C26H24N4O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H24N4O/c31-25(15-14-19-17-27-21-11-5-4-10-20(19)21)28-24(16-18-8-2-1-3-9-18)26-29-22-12-6-7-13-23(22)30-26/h1-13,17,24,27H,14-16H2,(H,28,31)(H,29,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -5.61309  SlogP: 5.17244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421271  Sterimol/B1: 2.28877  Sterimol/B2: 3.44529  Sterimol/B3: 3.51996
  Sterimol/B4: 11.5943  Sterimol/L: 19.0064 
 
 Surface and Volume Properties
  Accessible surface: 726.424  Positive charged surface: 415.911  Negative charged surface: 305.369  Volume: 407.5
  Hydrophobic surface: 621.904  Hydrophilic surface: 104.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.