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PUBCHEM-ZINC05625192

 MMsINC code: MMs03327814
Type: Tautomer
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(\CC)/C=1C(=O)NC(=O)N(C=1O)c1ccccc1
InChI:   InChI=1/C18H21N3O4/c1-2-14(19-11-13-9-6-10-25-13)15-16(22)20-18(24)21(17(15)23)12-7-4-3-5-8-12/h3-5,7-8,13,23H,2,6,9-11H2,1H3,(H,20,22,24)/b19-14+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=78.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.43407  SlogP: 2.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121235  Sterimol/B1: 2.12601  Sterimol/B2: 2.48258  Sterimol/B3: 6.84873
  Sterimol/B4: 7.34758  Sterimol/L: 16.9815 
 
 Surface and Volume Properties
  Accessible surface: 599.095  Positive charged surface: 397.233  Negative charged surface: 201.862  Volume: 324.375
  Hydrophobic surface: 434.567  Hydrophilic surface: 164.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03327813
PUBCHEM-ZINC05625192