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IBS-ZINC05348518

 MMsINC code: MMs01943091
Type: Tautomer
Formula: C20H28N6
SMILES:   n12nc3nc(cc(c3c1N=C(C=C2N1CCN(CC1)CC)CCC)C)C
InChI:   InChI=1/C20H28N6/c1-5-7-16-13-17(25-10-8-24(6-2)9-11-25)26-20(22-16)18-14(3)12-15(4)21-19(18)23-26/h12-13H,5-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.486 g/mol  logS: -4.86709  SlogP: 3.37024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047942  Sterimol/B1: 1.969  Sterimol/B2: 3.4171  Sterimol/B3: 3.54403
  Sterimol/B4: 12.4381  Sterimol/L: 16.7793 
 
 Surface and Volume Properties
  Accessible surface: 655.174  Positive charged surface: 493.924  Negative charged surface: 154.994  Volume: 365.75
  Hydrophobic surface: 549.79  Hydrophilic surface: 105.384
 
 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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Parent related molecule:


MMs01943090
IBS-ZINC05348518