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ASINEX-ZINC04895349

 MMsINC code: MMs00397724
Type: Neutral
Formula: C20H22N6O3
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)CN1CCC(n2nnc3cc(ccc23)C)CC1
InChI:   InChI=1/C20H22N6O3/c1-14-5-6-19-18(11-14)22-23-25(19)16-7-9-24(10-8-16)13-20(27)21-15-3-2-4-17(12-15)26(28)29/h2-6,11-12,16H,7-10,13H2,1H3,(H,21,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.435 g/mol  logS: -4.76152  SlogP: 3.01902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497181  Sterimol/B1: 3.28311  Sterimol/B2: 3.3258  Sterimol/B3: 4.87661
  Sterimol/B4: 5.33073  Sterimol/L: 21.8866 
 
 Surface and Volume Properties
  Accessible surface: 671.905  Positive charged surface: 382.2  Negative charged surface: 289.706  Volume: 363.5
  Hydrophobic surface: 499.448  Hydrophilic surface: 172.457
 
 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


MMs00397725
ASINEX-ZINC04895349