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ASINEX-ZINC04697836

 MMsINC code: MMs00361366
Type: Neutral
Formula: C22H25N3O3
SMILES:   Oc1c(cccc1C)C(=O)NN\C(=C/C(=O)Nc1c2CCCCc2ccc1)\C
InChI:   InChI=1/C22H25N3O3/c1-14-7-5-11-18(21(14)27)22(28)25-24-15(2)13-20(26)23-19-12-6-9-16-8-3-4-10-17(16)19/h5-7,9,11-13,24,27H,3-4,8,10H2,1-2H3,(H,23,26)(H,25,28)/b15-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.16477  SlogP: 3.35626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243642  Sterimol/B1: 2.31459  Sterimol/B2: 3.14892  Sterimol/B3: 4.09144
  Sterimol/B4: 8.36654  Sterimol/L: 20.1063 
 
 Surface and Volume Properties
  Accessible surface: 670.375  Positive charged surface: 424.271  Negative charged surface: 246.104  Volume: 369.625
  Hydrophobic surface: 565.684  Hydrophilic surface: 104.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00361367
ASINEX-ZINC04697836