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ENAMINE-ZINC03291746

 MMsINC code: MMs01353656
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C/1/C(/CN(C\C\1=C/c1cc([N+](=O)[O-])ccc1)CC)=C\c1cc([N+](=
O)[O-])ccc1
InChI:   InChI=1/C21H19N3O5/c1-2-22-13-17(9-15-5-3-7-19(11-15)23(26)27)21(25)18(14-22)10-16-6-4-8-20(12-16)24(28)29/h3-12H,2,13-14H2,1H3/b17-9-,18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -6.44291  SlogP: 3.8746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673427  Sterimol/B1: 2.40878  Sterimol/B2: 2.69134  Sterimol/B3: 4.92283
  Sterimol/B4: 9.19602  Sterimol/L: 16.131 
 
 Surface and Volume Properties
  Accessible surface: 606.368  Positive charged surface: 287.576  Negative charged surface: 318.793  Volume: 355.125
  Hydrophobic surface: 402.968  Hydrophilic surface: 203.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01353657
ENAMINE-ZINC03291746