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ASINEX-ZINC03963719

 MMsINC code: MMs00294810
Type: Neutral
Formula: C18H22N6O4
SMILES:   O=[N+]([O-])c1ccc(NCCN)cc1N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H22N6O4/c19-7-8-20-14-1-6-17(24(27)28)18(13-14)22-11-9-21(10-12-22)15-2-4-16(5-3-15)23(25)26/h1-6,13,20H,7-12,19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.412 g/mol  logS: -4.25116  SlogP: 2.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477978  Sterimol/B1: 2.71072  Sterimol/B2: 2.89976  Sterimol/B3: 4.53531
  Sterimol/B4: 7.87396  Sterimol/L: 20.5326 
 
 Surface and Volume Properties
  Accessible surface: 643.447  Positive charged surface: 386.855  Negative charged surface: 256.592  Volume: 348.5
  Hydrophobic surface: 383.032  Hydrophilic surface: 260.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00294811
ASINEX-ZINC03963719