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ASINEX-ZINC04595664

 MMsINC code: MMs00354617
Type: Neutral
Formula: C24H20N4O
SMILES:   Oc1ccc(cc1)\C=N\N(C)c1nc(cc(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H20N4O/c1-28(25-17-18-12-14-21(29)15-13-18)24-26-22(19-8-4-2-5-9-19)16-23(27-24)20-10-6-3-7-11-20/h2-17,29H,1H3/b25-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -7.0155  SlogP: 4.9865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249533  Sterimol/B1: 2.15403  Sterimol/B2: 2.5138  Sterimol/B3: 2.60273
  Sterimol/B4: 11.1937  Sterimol/L: 19.0104 
 
 Surface and Volume Properties
  Accessible surface: 679.765  Positive charged surface: 378.124  Negative charged surface: 290.739  Volume: 381.125
  Hydrophobic surface: 574.103  Hydrophilic surface: 105.662
 
 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.