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ASINEX-ZINC04853426

 MMsINC code: MMs00382968
Type: Neutral
Formula: C23H24N4O2
SMILES:   o1c(ccc1N1CCCCC1)\C=C(\C(=O)NCCc1c2c([nH]c1)cccc2)/C#N
InChI:   InChI=1/C23H24N4O2/c24-15-18(14-19-8-9-22(29-19)27-12-4-1-5-13-27)23(28)25-11-10-17-16-26-21-7-3-2-6-20(17)21/h2-3,6-9,14,16,26H,1,4-5,10-13H2,(H,25,28)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.28745  SlogP: 4.01705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559747  Sterimol/B1: 3.33062  Sterimol/B2: 3.71914  Sterimol/B3: 7.07094
  Sterimol/B4: 7.27524  Sterimol/L: 16.1899 
 
 Surface and Volume Properties
  Accessible surface: 641.945  Positive charged surface: 397.013  Negative charged surface: 240.396  Volume: 384.25
  Hydrophobic surface: 470.128  Hydrophilic surface: 171.817
 
 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.