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CHEMDIV-ZINC03615111

 MMsINC code: MMs00911341
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)Cc2c3c([nH]c2)cccc3)c2ccccc2)cc1
InChI:   InChI=1/C25H23N3O3/c1-31-20-13-11-19(12-14-20)27-25(30)24(17-7-3-2-4-8-17)28-23(29)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,24,26H,15H2,1H3,(H,27,30)(H,28,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.69709  SlogP: 4.31067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051777  Sterimol/B1: 3.78041  Sterimol/B2: 3.87738  Sterimol/B3: 4.07646
  Sterimol/B4: 9.19265  Sterimol/L: 20.6601 
 
 Surface and Volume Properties
  Accessible surface: 730.153  Positive charged surface: 445.447  Negative charged surface: 280.602  Volume: 400.25
  Hydrophobic surface: 618.903  Hydrophilic surface: 111.25
 
 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.