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IBS-ZINC04844479

 MMsINC code: MMs01901316
Type: Neutral
Formula: C22H18N4O4
SMILES:   Oc1c2c(cccc2)c([N+](=O)[O-])cc1\C=N\N1C(=Nc2c(cccc2)C1=O)CCC
InChI:   InChI=1/C22H18N4O4/c1-2-7-20-24-18-11-6-5-10-17(18)22(28)25(20)23-13-14-12-19(26(29)30)15-8-3-4-9-16(15)21(14)27/h3-6,8-13,27H,2,7H2,1H3/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -7.12311  SlogP: 4.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088286  Sterimol/B1: 2.22064  Sterimol/B2: 4.39777  Sterimol/B3: 5.01312
  Sterimol/B4: 9.84205  Sterimol/L: 18.2143 
 
 Surface and Volume Properties
  Accessible surface: 659.109  Positive charged surface: 363.549  Negative charged surface: 285.288  Volume: 363
  Hydrophobic surface: 485.353  Hydrophilic surface: 173.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.