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ENAMINE-ZINC05930004

 MMsINC code: MMs01645258
Type: Neutral
Formula: C22H19N3O5
SMILES:   O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])\C=C\c1nc2c(cccc2)c(c1)C(O)=
O
InChI:   InChI=1/C22H19N3O5/c26-22(27)18-14-16(23-19-4-2-1-3-17(18)19)7-5-15-6-8-20(21(13-15)25(28)29)24-9-11-30-12-10-24/h1-8,13-14H,9-12H2,(H,26,27)/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -5.35214  SlogP: 3.8482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222379  Sterimol/B1: 3.56889  Sterimol/B2: 3.58533  Sterimol/B3: 4.28585
  Sterimol/B4: 7.30634  Sterimol/L: 19.2457 
 
 Surface and Volume Properties
  Accessible surface: 657.598  Positive charged surface: 382.278  Negative charged surface: 269.784  Volume: 366
  Hydrophobic surface: 459.653  Hydrophilic surface: 197.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01645259
ENAMINE-ZINC05930004