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AURORAFEINCHEMIE-ZINC02640791

 MMsINC code: MMs00455291
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H28N4O/c1-3-30(4-2)21-16-14-20(15-17-21)26(31)29-24(18-19-10-6-5-7-11-19)25-27-22-12-8-9-13-23(22)28-25/h5-17,24H,3-4,18H2,1-2H3,(H,27,28)(H,29,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -5.96163  SlogP: 5.21837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342579  Sterimol/B1: 2.79533  Sterimol/B2: 2.91396  Sterimol/B3: 3.5455
  Sterimol/B4: 11.1988  Sterimol/L: 18.7737 
 
 Surface and Volume Properties
  Accessible surface: 711.341  Positive charged surface: 449.939  Negative charged surface: 261.401  Volume: 422
  Hydrophobic surface: 603.374  Hydrophilic surface: 107.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.