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ENAMINE-ZINC06653328

 MMsINC code: MMs01693622
Type: Neutral
Formula: C26H24N4O
SMILES:   O=C(Cn1c2c(nc1NCc1ccccc1)cccc2)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H24N4O/c1-2-19-11-8-12-20-21(16-27-25(19)20)24(31)17-30-23-14-7-6-13-22(23)29-26(30)28-15-18-9-4-3-5-10-18/h3-14,16,27H,2,15,17H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -6.92953  SlogP: 6.10777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11106  Sterimol/B1: 3.0672  Sterimol/B2: 6.06192  Sterimol/B3: 7.6457
  Sterimol/B4: 8.09309  Sterimol/L: 15.8909 
 
 Surface and Volume Properties
  Accessible surface: 726.409  Positive charged surface: 422.567  Negative charged surface: 298.706  Volume: 409.5
  Hydrophobic surface: 611.355  Hydrophilic surface: 115.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.