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ASINEX-ZINC00784870

 MMsINC code: MMs00163408
Type: Tautomer
Formula: C21H30N6
SMILES:   n1c(N2CCN(CC2)C)c2c(nc1N1CCN(CC1)CC(C)=C)cccc2
InChI:   InChI=1/C21H30N6/c1-17(2)16-25-10-14-27(15-11-25)21-22-19-7-5-4-6-18(19)20(23-21)26-12-8-24(3)9-13-26/h4-7H,1,8-16H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.513 g/mol  logS: -3.50888  SlogP: 2.0797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702288  Sterimol/B1: 2.17435  Sterimol/B2: 5.15795  Sterimol/B3: 5.35985
  Sterimol/B4: 8.12704  Sterimol/L: 16.9497 
 
 Surface and Volume Properties
  Accessible surface: 669.09  Positive charged surface: 536.254  Negative charged surface: 129.566  Volume: 379.375
  Hydrophobic surface: 586.781  Hydrophilic surface: 82.309
 
 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:


MMs00163407
ASINEX-ZINC00784870