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PUBCHEM-ZINC06911816

 MMsINC code: MMs03901479
Type: Ionized
Formula: C17H20N3O5-
SMILES:   O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(=O)[O-])C)C
InChI:   InChI=1/C17H21N3O5/c1-9(15(21)19-10(2)17(23)24)18-16(22)14-8-11-7-12(25-4)5-6-13(11)20(14)3/h5-10H,1-4H3,(H,18,22)(H,19,21)(H,23,24)/p-1/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -3.0015  SlogP: -0.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322549  Sterimol/B1: 2.15718  Sterimol/B2: 3.81002  Sterimol/B3: 5.25465
  Sterimol/B4: 5.82353  Sterimol/L: 19.3001 
 
 Surface and Volume Properties
  Accessible surface: 613.925  Positive charged surface: 385.897  Negative charged surface: 222.658  Volume: 323.75
  Hydrophobic surface: 419.364  Hydrophilic surface: 194.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03901478
PUBCHEM-ZINC06911816