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FDA-ZINC00000856

 MMsINC code: MMs01724830
Type: Neutral
Formula: C19H24N2O4
SMILES:   O(C)c1ccc(cc1)CC(NCC(O)c1cc(NC=O)c(O)cc1)C
InChI:   InChI=1/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -2.86622  SlogP: 2.31877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101608  Sterimol/B1: 1.969  Sterimol/B2: 3.42005  Sterimol/B3: 4.61467
  Sterimol/B4: 10.4524  Sterimol/L: 14.4687 
 
 Surface and Volume Properties
  Accessible surface: 624.057  Positive charged surface: 433.221  Negative charged surface: 190.836  Volume: 338
  Hydrophobic surface: 429.123  Hydrophilic surface: 194.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01724831
FDA-ZINC00000856