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IBS-ZINC02375942

 MMsINC code: MMs01847070
Type: Neutral
Formula: C18H22N6O2
SMILES:   O1CCN(CC1)CCNc1ncnc2n(ncc12)-c1ccc(OC)cc1
InChI:   InChI=1/C18H22N6O2/c1-25-15-4-2-14(3-5-15)24-18-16(12-22-24)17(20-13-21-18)19-6-7-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -3.4003  SlogP: 1.5682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145833  Sterimol/B1: 2.91801  Sterimol/B2: 3.08401  Sterimol/B3: 3.14318
  Sterimol/B4: 5.6305  Sterimol/L: 21.5449 
 
 Surface and Volume Properties
  Accessible surface: 640.23  Positive charged surface: 512.192  Negative charged surface: 121.987  Volume: 337.75
  Hydrophobic surface: 532.411  Hydrophilic surface: 107.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01847071
IBS-ZINC02375942