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IBS-ZINC05245846

 MMsINC code: MMs01933934
Type: Neutral
Formula: C19H24N6O
SMILES:   O1CCN(CC1)CCNc1ncnc2n(c(C)c(c12)C)-c1cccnc1
InChI:   InChI=1/C19H24N6O/c1-14-15(2)25(16-4-3-5-20-12-16)19-17(14)18(22-13-23-19)21-6-7-24-8-10-26-11-9-24/h3-5,12-13H,6-11H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.442 g/mol  logS: -3.04538  SlogP: 2.17644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303426  Sterimol/B1: 2.25542  Sterimol/B2: 2.89156  Sterimol/B3: 3.71539
  Sterimol/B4: 7.74108  Sterimol/L: 19.5141 
 
 Surface and Volume Properties
  Accessible surface: 630.265  Positive charged surface: 501.477  Negative charged surface: 122.982  Volume: 350
  Hydrophobic surface: 532.039  Hydrophilic surface: 98.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01933935
IBS-ZINC05245846