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IBS-ZINC02197286

 MMsINC code: MMs01799261
Type: Neutral
Formula: C15H22N4O
SMILES:   O=C1c2c(nc(nc2C)N2CCN(CC2)CC)CCC1
InChI:   InChI=1/C15H22N4O/c1-3-18-7-9-19(10-8-18)15-16-11(2)14-12(17-15)5-4-6-13(14)20/h3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.368 g/mol  logS: -2.22961  SlogP: 1.44589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443826  Sterimol/B1: 2.45874  Sterimol/B2: 3.54584  Sterimol/B3: 4.25658
  Sterimol/B4: 5.83816  Sterimol/L: 16.1219 
 
 Surface and Volume Properties
  Accessible surface: 522.568  Positive charged surface: 422.167  Negative charged surface: 100.401  Volume: 274.375
  Hydrophobic surface: 442.813  Hydrophilic surface: 79.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01799262
IBS-ZINC02197286