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IBS-ZINC02226368

 MMsINC code: MMs01808685
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C(=O)CC(\C=C(\NO)/C)c1c2c(n(c1)Cc1ccccc1)cccc2)C
InChI:   InChI=1/C22H24N2O3/c1-16(23-26)12-18(13-22(25)27-2)20-15-24(14-17-8-4-3-5-9-17)21-11-7-6-10-19(20)21/h3-12,15,18,23,26H,13-14H2,1-2H3/b16-12-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.60985  SlogP: 4.4853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203866  Sterimol/B1: 2.3468  Sterimol/B2: 3.1923  Sterimol/B3: 6.76751
  Sterimol/B4: 8.49728  Sterimol/L: 16.258 
 
 Surface and Volume Properties
  Accessible surface: 638.416  Positive charged surface: 426.448  Negative charged surface: 207.67  Volume: 363.375
  Hydrophobic surface: 542.204  Hydrophilic surface: 96.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.