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PUBCHEM-ZINC00677335

 MMsINC code: MMs02725913
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(CC(=O)Nc1cc2nn(nc2cc1)-c1ccccc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C24H24N4O2/c1-16(2)20-11-9-17(3)13-23(20)30-15-24(29)25-18-10-12-21-22(14-18)27-28(26-21)19-7-5-4-6-8-19/h4-14,16H,15H2,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=131.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -6.58617  SlogP: 4.86982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266724  Sterimol/B1: 2.57318  Sterimol/B2: 3.11861  Sterimol/B3: 5.13639
  Sterimol/B4: 8.25328  Sterimol/L: 20.9653 
 
 Surface and Volume Properties
  Accessible surface: 721.378  Positive charged surface: 435.719  Negative charged surface: 285.66  Volume: 394.625
  Hydrophobic surface: 588.779  Hydrophilic surface: 132.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.