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IBS-ZINC05164405

 MMsINC code: MMs01926755
Type: Neutral
Formula: C18H22N4O2
SMILES:   o1c2c(nc(nc2N2CCN(CC2)CCO)CC)c2c1cccc2
InChI:   InChI=1/C18H22N4O2/c1-2-15-19-16-13-5-3-4-6-14(13)24-17(16)18(20-15)22-9-7-21(8-10-22)11-12-23/h3-6,23H,2,7-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -3.82547  SlogP: 2.05267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553266  Sterimol/B1: 2.51703  Sterimol/B2: 3.09206  Sterimol/B3: 4.21241
  Sterimol/B4: 10.6499  Sterimol/L: 15.9997 
 
 Surface and Volume Properties
  Accessible surface: 593.295  Positive charged surface: 448.693  Negative charged surface: 139.346  Volume: 316.5
  Hydrophobic surface: 474.207  Hydrophilic surface: 119.088
 
 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


MMs01926756
IBS-ZINC05164405