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MAYBRIDGE-ZINC04324842

MMsINC code: MMs02166943

Type: Neutral
Formula: C19H19N3O4
SMILES:   O=C1NCCN1CCNC(=O)c1ccccc1-c1ccccc1C(O)=O
InChI:   InChI=1/C19H19N3O4/c23-17(20-9-11-22-12-10-21-19(22)26)15-7-3-1-5-13(15)14-6-2-4-8-16(14)18(24)25/h1-8H,9-12H2,(H,20,23)(H,21,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -3.98343  SlogP: 1.8068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11546  Sterimol/B1: 3.15875  Sterimol/B2: 3.87272  Sterimol/B3: 5.13713
  Sterimol/B4: 8.9557  Sterimol/L: 15.3161 
 
 Surface and Volume Properties
  Accessible surface: 598.255  Positive charged surface: 405.878  Negative charged surface: 190.992  Volume: 324
  Hydrophobic surface: 436.684  Hydrophilic surface: 161.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02166944
MAYBRIDGE-ZINC04324842