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CHEMBLOCK-ZINC01425636

 MMsINC code: MMs00520739
Type: Ionized
Formula: C19H28N7O+
SMILES:   O1CC[NH+](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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.79623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.481 g/mol  logS: -3.28426  SlogP: -0.44096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233373  Sterimol/B1: 3.45648  Sterimol/B2: 3.89235  Sterimol/B3: 4.64918
  Sterimol/B4: 5.13156  Sterimol/L: 21.0185 
 
 Surface and Volume Properties
  Accessible surface: 668.523  Positive charged surface: 522.856  Negative charged surface: 140.809  Volume: 368.625
  Hydrophobic surface: 519.011  Hydrophilic surface: 149.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00520738
CHEMBLOCK-ZINC01425636