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ASINEX-ZINC04534420

 MMsINC code: MMs00348735
Type: Neutral
Formula: C22H26N2O
SMILES:   O=C(N\N=C(\CCCCC)/c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C22H26N2O/c1-2-3-6-15-21(18-13-9-5-10-14-18)23-24-22(25)20-16-19(20)17-11-7-4-8-12-17/h4-5,7-14,19-20H,2-3,6,15-16H2,1H3,(H,24,25)/b23-21+/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.63486  SlogP: 4.8909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580306  Sterimol/B1: 2.17653  Sterimol/B2: 3.30027  Sterimol/B3: 3.71232
  Sterimol/B4: 11.1794  Sterimol/L: 16.1933 
 
 Surface and Volume Properties
  Accessible surface: 662.881  Positive charged surface: 418.078  Negative charged surface: 244.803  Volume: 358.375
  Hydrophobic surface: 592.295  Hydrophilic surface: 70.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.