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IBS-ZINC06662409

 MMsINC code: MMs01962767
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(=O)NCCc1[nH]c(nc1)-c1ccccc1
InChI:   InChI=1/C22H23N3O3/c1-27-19-10-8-16(14-20(19)28-2)9-11-21(26)23-13-12-18-15-24-22(25-18)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)(H,24,25)/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.40976  SlogP: 3.46597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031082  Sterimol/B1: 2.02401  Sterimol/B2: 3.97113  Sterimol/B3: 5.24148
  Sterimol/B4: 7.54722  Sterimol/L: 23.2981 
 
 Surface and Volume Properties
  Accessible surface: 718.336  Positive charged surface: 499.219  Negative charged surface: 219.117  Volume: 372.375
  Hydrophobic surface: 619.445  Hydrophilic surface: 98.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.