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ASINEX-ZINC00885646

 MMsINC code: MMs00207854
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)\C(=C/c1ccc(N(CC)CC)cc1)\C#N
InChI:   InChI=1/C24H26N4O/c1-3-28(4-2)21-11-9-18(10-12-21)15-20(16-25)24(29)26-14-13-19-17-27-23-8-6-5-7-22(19)23/h5-12,15,17,27H,3-4,13-14H2,1-2H3,(H,26,29)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -5.12489  SlogP: 4.27995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861197  Sterimol/B1: 4.30787  Sterimol/B2: 4.43035  Sterimol/B3: 4.97042
  Sterimol/B4: 8.907  Sterimol/L: 17.9805 
 
 Surface and Volume Properties
  Accessible surface: 718.324  Positive charged surface: 453.791  Negative charged surface: 259.121  Volume: 399.5
  Hydrophobic surface: 517.593  Hydrophilic surface: 200.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.