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IBS-ZINC01830936

 MMsINC code: MMs01778036
Type: Neutral
Formula: C22H23N3O3
SMILES:   OCCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H23N3O3/c1-25-15-17(18-10-5-6-11-20(18)25)14-19(22(28)23-12-7-13-26)24-21(27)16-8-3-2-4-9-16/h2-6,8-11,14-15,26H,7,12-13H2,1H3,(H,23,28)(H,24,27)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.22599  SlogP: 2.807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032084  Sterimol/B1: 2.28458  Sterimol/B2: 3.7964  Sterimol/B3: 6.42743
  Sterimol/B4: 8.68671  Sterimol/L: 16.9912 
 
 Surface and Volume Properties
  Accessible surface: 660.629  Positive charged surface: 413.622  Negative charged surface: 241.376  Volume: 369.75
  Hydrophobic surface: 529.182  Hydrophilic surface: 131.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.