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CHEMDIV-ZINC03665902

 MMsINC code: MMs00916186
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCC)ccc1
InChI:   InChI=1/C19H21N3O4/c1-3-11-20-17(23)19(25)15-9-4-5-10-16(15)21-18(24)22(19)13-7-6-8-14(12-13)26-2/h4-10,12,25H,3,11H2,1-2H3,(H,20,23)(H,21,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.87381  SlogP: 2.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147314  Sterimol/B1: 2.03116  Sterimol/B2: 3.94268  Sterimol/B3: 4.38119
  Sterimol/B4: 9.87951  Sterimol/L: 15.254 
 
 Surface and Volume Properties
  Accessible surface: 595.113  Positive charged surface: 387.845  Negative charged surface: 207.268  Volume: 335.625
  Hydrophobic surface: 454.597  Hydrophilic surface: 140.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.