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IFLAB-ZINC04497103

MMsINC code: MMs02054964

Type: Neutral
Formula: C19H19N3O5
SMILES:   O(C)c1cc(N2CC(NC(=O)c3cc([N+](=O)[O-])c(cc3)C)CC2=O)ccc1
InChI:   InChI=1/C19H19N3O5/c1-12-6-7-13(8-17(12)22(25)26)19(24)20-14-9-18(23)21(11-14)15-4-3-5-16(10-15)27-2/h3-8,10,14H,9,11H2,1-2H3,(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -4.45329  SlogP: 2.44712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584701  Sterimol/B1: 2.36515  Sterimol/B2: 3.72593  Sterimol/B3: 4.43767
  Sterimol/B4: 7.7893  Sterimol/L: 18.9637 
 
 Surface and Volume Properties
  Accessible surface: 626.678  Positive charged surface: 356.483  Negative charged surface: 270.196  Volume: 336.625
  Hydrophobic surface: 472.936  Hydrophilic surface: 153.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.