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ENAMINE-ZINC06553452

 MMsINC code: MMs01673081
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(CC)c1ccc(NC(=O)c2ccc(NC(=O)Cc3c4c([nH]c3)cccc4)cc2)cc1
InChI:   InChI=1/C25H23N3O3/c1-2-31-21-13-11-20(12-14-21)28-25(30)17-7-9-19(10-8-17)27-24(29)15-18-16-26-23-6-4-3-5-22(18)23/h3-14,16,26H,2,15H2,1H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.05382  SlogP: 5.00007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284601  Sterimol/B1: 3.27727  Sterimol/B2: 3.83485  Sterimol/B3: 4.73784
  Sterimol/B4: 7.16618  Sterimol/L: 22.5681 
 
 Surface and Volume Properties
  Accessible surface: 736.025  Positive charged surface: 447.181  Negative charged surface: 286.092  Volume: 400.25
  Hydrophobic surface: 585.01  Hydrophilic surface: 151.015
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.