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CHEMBLOCK-ZINC01425636

 MMsINC code: MMs00520738
Type: Neutral
Formula: C19H27N7O
SMILES:   O1CCN(CC1)CCN1CNC(NC1)=Nc1nc(c2c(n1)cc(cc2)C)C
InChI:   InChI=1/C19H27N7O/c1-14-3-4-16-15(2)22-19(23-17(16)11-14)24-18-20-12-26(13-21-18)6-5-25-7-9-27-10-8-25/h3-4,11H,5-10,12-13H2,1-2H3,(H2,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=35.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.473 g/mol  logS: -3.30865  SlogP: 0.97614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356614  Sterimol/B1: 3.5882  Sterimol/B2: 4.19518  Sterimol/B3: 4.52118
  Sterimol/B4: 5.36375  Sterimol/L: 20.2206 
 
 Surface and Volume Properties
  Accessible surface: 656.841  Positive charged surface: 505.337  Negative charged surface: 146.193  Volume: 361.75
  Hydrophobic surface: 525.44  Hydrophilic surface: 131.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00520739
CHEMBLOCK-ZINC01425636