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FDA-ZINC00000856

 MMsINC code: MMs01724831
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)=66.4659 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: 0.0813415  Sterimol/B1: 2.119  Sterimol/B2: 3.44834  Sterimol/B3: 4.55422
  Sterimol/B4: 10.2264  Sterimol/L: 16.1149 
 
 Surface and Volume Properties
  Accessible surface: 642.99  Positive charged surface: 457.016  Negative charged surface: 185.973  Volume: 344.375
  Hydrophobic surface: 447.028  Hydrophilic surface: 195.962
 
 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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Parent related molecule:


MMs01724830
FDA-ZINC00000856