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ASINEX-ZINC04957737

 MMsINC code: MMs00413491
Type: Neutral
Formula: C26H22N4O
SMILES:   Oc1ccccc1-c1nc(cc(n1)N1N=C(CC1c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C26H22N4O/c1-18-16-25(28-26(27-18)21-14-8-9-15-24(21)31)30-23(20-12-6-3-7-13-20)17-22(29-30)19-10-4-2-5-11-19/h2-16,23,31H,17H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=110.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.489 g/mol  logS: -7.03117  SlogP: 5.60882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727189  Sterimol/B1: 2.12782  Sterimol/B2: 4.19549  Sterimol/B3: 4.20119
  Sterimol/B4: 10.7213  Sterimol/L: 18.5658 
 
 Surface and Volume Properties
  Accessible surface: 686.572  Positive charged surface: 413.197  Negative charged surface: 267.783  Volume: 405.5
  Hydrophobic surface: 625.103  Hydrophilic surface: 61.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.