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IBS-ZINC02227823

 MMsINC code: MMs01809228
Type: Neutral
Formula: C16H22N4O2
SMILES:   O1CCN(CC1)CCc1nc2cc(NC(=O)C)ccc2n1C
InChI:   InChI=1/C16H22N4O2/c1-12(21)17-13-3-4-15-14(11-13)18-16(19(15)2)5-6-20-7-9-22-10-8-20/h3-4,11H,5-10H2,1-2H3,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -1.96426  SlogP: 1.76557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046092  Sterimol/B1: 2.50438  Sterimol/B2: 3.15141  Sterimol/B3: 3.50959
  Sterimol/B4: 7.23501  Sterimol/L: 17.3369 
 
 Surface and Volume Properties
  Accessible surface: 570.527  Positive charged surface: 440.583  Negative charged surface: 129.945  Volume: 297.125
  Hydrophobic surface: 480.457  Hydrophilic surface: 90.07
 
 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


MMs01809229
IBS-ZINC02227823