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ENAMINE-ZINC06831780

 MMsINC code: MMs01701472
Type: Neutral
Formula: C19H19N3O5
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(N2CCN(CC2)c2ccc(cc2)C(=O)C)cc1
InChI:   InChI=1/C19H19N3O5/c1-13(23)14-2-5-16(6-3-14)20-8-10-21(11-9-20)17-7-4-15(19(24)25)12-18(17)22(26)27/h2-7,12H,8-11H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -4.25478  SlogP: 2.8222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050238  Sterimol/B1: 3.03738  Sterimol/B2: 4.05419  Sterimol/B3: 4.12005
  Sterimol/B4: 4.70693  Sterimol/L: 19.9885 
 
 Surface and Volume Properties
  Accessible surface: 597.667  Positive charged surface: 340.952  Negative charged surface: 256.714  Volume: 331.875
  Hydrophobic surface: 371.513  Hydrophilic surface: 226.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01701473
ENAMINE-ZINC06831780