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FDA-ZINC00897256

 MMsINC code: MMs01725363
Type: Ionized
Formula: C19H25N2O4+
SMILES:   O(C)c1ccc(cc1)CC([NH2+]CC(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)/p+1/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -2.84183  SlogP: 1.29257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112139  Sterimol/B1: 2.09326  Sterimol/B2: 3.49765  Sterimol/B3: 4.71801
  Sterimol/B4: 10.228  Sterimol/L: 16.4858 
 
 Surface and Volume Properties
  Accessible surface: 629.187  Positive charged surface: 461.743  Negative charged surface: 167.443  Volume: 347.625
  Hydrophobic surface: 440.561  Hydrophilic surface: 188.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs01725362
FDA-ZINC00897256