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PUBCHEM-ZINC02336872

 MMsINC code: MMs02885356
Type: Neutral
Formula: C23H25N3O3
SMILES:   OCCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H25N3O3/c1-16-8-10-17(11-9-16)22(28)25-20(23(29)24-12-5-13-27)14-18-15-26(2)21-7-4-3-6-19(18)21/h3-4,6-11,14-15,27H,5,12-13H2,1-2H3,(H,24,29)(H,25,28)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.69991  SlogP: 3.11542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024766  Sterimol/B1: 2.97151  Sterimol/B2: 3.80398  Sterimol/B3: 5.74787
  Sterimol/B4: 9.55509  Sterimol/L: 18.2665 
 
 Surface and Volume Properties
  Accessible surface: 687.328  Positive charged surface: 432.437  Negative charged surface: 249.784  Volume: 388.875
  Hydrophobic surface: 564.613  Hydrophilic surface: 122.715
 
 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.