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PUBCHEM-ZINC06420498

 MMsINC code: MMs03722367
Type: Neutral
Formula: C20H18N4O6
SMILES:   Oc1nc(nc2c1cccc2)CCC(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O
InChI:   InChI=1/C20H18N4O6/c1-12(19(26)21-13-5-4-6-14(11-13)24(28)29)30-18(25)10-9-17-22-16-8-3-2-7-15(16)20(27)23-17/h2-8,11-12H,9-10H2,1H3,(H,21,26)(H,22,23,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.386 g/mol  logS: -5.35454  SlogP: 2.74657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038433  Sterimol/B1: 2.12839  Sterimol/B2: 3.9872  Sterimol/B3: 4.4822
  Sterimol/B4: 8.13274  Sterimol/L: 21.8484 
 
 Surface and Volume Properties
  Accessible surface: 696.417  Positive charged surface: 370.364  Negative charged surface: 320.466  Volume: 360.625
  Hydrophobic surface: 429.989  Hydrophilic surface: 266.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.