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ASINEX-ZINC04384557

 MMsINC code: MMs00329315
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1N2C(N(c3c2cccc3)CC(O)CNc2cc(C)c(cc2)C)=C(C#N)C(=C1)C
InChI:   InChI=1/C24H24N4O2/c1-15-8-9-18(10-16(15)2)26-13-19(29)14-27-21-6-4-5-7-22(21)28-23(30)11-17(3)20(12-25)24(27)28/h4-11,19,26,29H,13-14H2,1-3H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=150.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -5.89268  SlogP: 3.62452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604977  Sterimol/B1: 3.21538  Sterimol/B2: 5.06755  Sterimol/B3: 6.21648
  Sterimol/B4: 6.61146  Sterimol/L: 17.9993 
 
 Surface and Volume Properties
  Accessible surface: 672.117  Positive charged surface: 394.354  Negative charged surface: 277.763  Volume: 393.75
  Hydrophobic surface: 532.552  Hydrophilic surface: 139.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.