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CHEMDIV-ZINC00949536

 MMsINC code: MMs00859955
Type: Neutral
Formula: C25H24N4O
SMILES:   O1CCN(CC1)c1ccc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C25H24N4O/c1-18-6-8-19(9-7-18)24-27-23-5-3-2-4-22(23)25(28-24)26-20-10-12-21(13-11-20)29-14-16-30-17-15-29/h2-13H,14-17H2,1H3,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=173.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -7.44447  SlogP: 5.18542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236186  Sterimol/B1: 1.98137  Sterimol/B2: 2.8303  Sterimol/B3: 3.28882
  Sterimol/B4: 12.7776  Sterimol/L: 17.1862 
 
 Surface and Volume Properties
  Accessible surface: 670.361  Positive charged surface: 432.509  Negative charged surface: 227.623  Volume: 396.125
  Hydrophobic surface: 605.022  Hydrophilic surface: 65.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.