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PUBCHEM-ZINC05856173

 MMsINC code: MMs03419767
Type: Neutral
Formula: C20H19N4O4+
SMILES:   o1cccc1C(=O)C1C(N(CCC[n+]2cc[nH]c2)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C20H18N4O4/c25-18(15-3-1-12-28-15)16-17(14-4-6-21-7-5-14)24(20(27)19(16)26)10-2-9-23-11-8-22-13-23/h1,3-8,11-13,16-17H,2,9-10H2/p+1/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.396 g/mol  logS: -2.72432  SlogP: 1.6939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127854  Sterimol/B1: 2.93901  Sterimol/B2: 3.44073  Sterimol/B3: 4.27303
  Sterimol/B4: 7.23814  Sterimol/L: 15.2863 
 
 Surface and Volume Properties
  Accessible surface: 583.115  Positive charged surface: 419.242  Negative charged surface: 163.873  Volume: 346.125
  Hydrophobic surface: 363.293  Hydrophilic surface: 219.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs03419768
PUBCHEM-ZINC05856173