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CHEMBRIDGE-ZINC04996185

 MMsINC code: MMs00823837
Type: Neutral
Formula: C16H18N4O2
SMILES:   O=[N+]([O-])c1ccc(nc1)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C16H18N4O2/c21-20(22)15-6-7-16(17-12-15)19-10-8-18(9-11-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -2.97027  SlogP: 2.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790773  Sterimol/B1: 2.68211  Sterimol/B2: 3.10301  Sterimol/B3: 4.48793
  Sterimol/B4: 5.93865  Sterimol/L: 16.6325 
 
 Surface and Volume Properties
  Accessible surface: 539.88  Positive charged surface: 340.682  Negative charged surface: 199.198  Volume: 283.875
  Hydrophobic surface: 429.426  Hydrophilic surface: 110.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00823838
CHEMBRIDGE-ZINC04996185