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ASINEX-ZINC00203397

 MMsINC code: MMs00091654
Type: Neutral
Formula: C16H20N4O2
SMILES:   o1nc(nc1CN1CCC(CC1)C(=O)N)-c1ccc(cc1)C
InChI:   InChI=1/C16H20N4O2/c1-11-2-4-13(5-3-11)16-18-14(22-19-16)10-20-8-6-12(7-9-20)15(17)21/h2-5,12H,6-10H2,1H3,(H2,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -4.11652  SlogP: 2.00872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502301  Sterimol/B1: 3.14636  Sterimol/B2: 3.54912  Sterimol/B3: 3.58608
  Sterimol/B4: 6.16969  Sterimol/L: 17.1154 
 
 Surface and Volume Properties
  Accessible surface: 559.384  Positive charged surface: 370.051  Negative charged surface: 189.333  Volume: 290.875
  Hydrophobic surface: 408.787  Hydrophilic surface: 150.597
 
 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


MMs00091655
ASINEX-ZINC00203397