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PUBCHEM-ZINC06476211

 MMsINC code: MMs03755945
Type: Neutral
Formula: C23H23N3O3
SMILES:   OCC(NC(=O)\C=C/c1c2c([nH]c1)cccc2)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C23H23N3O3/c27-15-21(23(29)26-12-11-16-5-1-2-6-18(16)14-26)25-22(28)10-9-17-13-24-20-8-4-3-7-19(17)20/h1-10,13,21,24,27H,11-12,14-15H2,(H,25,28)/b10-9-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.14254  SlogP: 2.50947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748448  Sterimol/B1: 2.42858  Sterimol/B2: 3.28548  Sterimol/B3: 4.60514
  Sterimol/B4: 7.84173  Sterimol/L: 19.1074 
 
 Surface and Volume Properties
  Accessible surface: 671.847  Positive charged surface: 416.805  Negative charged surface: 250.104  Volume: 374.875
  Hydrophobic surface: 531.193  Hydrophilic surface: 140.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.