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VITASM-ZINC04498470

 MMsINC code: MMs03952353
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C/1N(CC(=O)Nc2cc(ccc2)C)C(=O)N\C\1=C/c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C21H19N3O5/c1-13-4-3-5-16(10-13)22-18(25)12-24-19(26)17(23-21(24)28)11-14-6-8-15(9-7-14)20(27)29-2/h3-11H,12H2,1-2H3,(H,22,25)(H,23,28)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -5.22584  SlogP: 2.31302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574205  Sterimol/B1: 3.42845  Sterimol/B2: 3.90997  Sterimol/B3: 4.7861
  Sterimol/B4: 9.33897  Sterimol/L: 17.5431 
 
 Surface and Volume Properties
  Accessible surface: 675.563  Positive charged surface: 429.787  Negative charged surface: 245.776  Volume: 361.125
  Hydrophobic surface: 494.928  Hydrophilic surface: 180.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.