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IFLAB-ZINC04496987

MMsINC code: MMs02054848

Type: Neutral
Formula: C19H19N3O4
SMILES:   O=C1N(CC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)C1)c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O4/c1-13-2-6-16(7-3-13)21-12-15(11-19(21)24)20-18(23)10-14-4-8-17(9-5-14)22(25)26/h2-9,15H,10-12H2,1H3,(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -4.77783  SlogP: 2.36739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468799  Sterimol/B1: 2.4619  Sterimol/B2: 3.06163  Sterimol/B3: 5.06629
  Sterimol/B4: 5.34538  Sterimol/L: 20.503 
 
 Surface and Volume Properties
  Accessible surface: 624.421  Positive charged surface: 341.945  Negative charged surface: 282.476  Volume: 325.25
  Hydrophobic surface: 471.953  Hydrophilic surface: 152.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.