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CHEMBRIDGE-ZINC01894872

 MMsINC code: MMs00699627
Type: Neutral
Formula: C25H23N3O3
SMILES:   o1cccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H23N3O3/c1-17-8-10-18(11-9-17)24(29)28-23(15-20-5-4-14-31-20)25(30)26-13-12-19-16-27-22-7-3-2-6-21(19)22/h2-11,14-16,27H,12-13H2,1H3,(H,26,30)(H,28,29)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.38761  SlogP: 4.19909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189555  Sterimol/B1: 2.97415  Sterimol/B2: 3.85341  Sterimol/B3: 3.94449
  Sterimol/B4: 9.26696  Sterimol/L: 20.4962 
 
 Surface and Volume Properties
  Accessible surface: 720.983  Positive charged surface: 407.357  Negative charged surface: 309.574  Volume: 402.125
  Hydrophobic surface: 610.069  Hydrophilic surface: 110.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00699628
CHEMBRIDGE-ZINC01894872