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PUBCHEM-ZINC04773835

 MMsINC code: MMs03169120
Type: Neutral
Formula: C18H19N3O4
SMILES:   O1C(Cn2c3c(cccc3)cc2)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C18H19N3O4/c1-11-9-21(18(24)19-17(11)23)16-8-14(22)15(25-16)10-20-7-6-12-4-2-3-5-13(12)20/h2-7,9,14-16,22H,8,10H2,1H3,(H,19,23,24)/t14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -2.4737  SlogP: 1.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812994  Sterimol/B1: 2.5799  Sterimol/B2: 2.7047  Sterimol/B3: 3.91512
  Sterimol/B4: 9.53687  Sterimol/L: 14.0547 
 
 Surface and Volume Properties
  Accessible surface: 544.964  Positive charged surface: 326.03  Negative charged surface: 214.027  Volume: 314.25
  Hydrophobic surface: 368.756  Hydrophilic surface: 176.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.