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ASINEX-ZINC00852142

 MMsINC code: MMs00193009
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C(N\C(=C\c1ccc(N(C)C)cc1)\C(=O)NCc1cccnc1)c1ccccc1
InChI:   InChI=1/C24H24N4O2/c1-28(2)21-12-10-18(11-13-21)15-22(27-23(29)20-8-4-3-5-9-20)24(30)26-17-19-7-6-14-25-16-19/h3-16H,17H2,1-2H3,(H,26,30)(H,27,29)/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.48002  SlogP: 3.5013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806453  Sterimol/B1: 2.50105  Sterimol/B2: 3.35141  Sterimol/B3: 4.58071
  Sterimol/B4: 9.74833  Sterimol/L: 18.7841 
 
 Surface and Volume Properties
  Accessible surface: 685.985  Positive charged surface: 461.178  Negative charged surface: 224.807  Volume: 398.5
  Hydrophobic surface: 605.837  Hydrophilic surface: 80.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.