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CHEMBRIDGE-ZINC02479534

 MMsINC code: MMs00710141
Type: Tautomer
Formula: C19H31N5
SMILES:   n1c(cc(nc1NC(N(C1CCCCC1)C1CCCCC1)=N)C)C
InChI:   InChI=1/C19H31N5/c1-14-13-15(2)22-19(21-14)23-18(20)24(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h13,16-17H,3-12H2,1-2H3,(H2,20,21,22,23)

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Potential Energy
Epot(MMFF94)=51.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.492 g/mol  logS: -4.59662  SlogP: 4.40751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119294  Sterimol/B1: 3.53189  Sterimol/B2: 3.73359  Sterimol/B3: 5.73894
  Sterimol/B4: 7.2428  Sterimol/L: 14.8311 
 
 Surface and Volume Properties
  Accessible surface: 607.053  Positive charged surface: 461.164  Negative charged surface: 145.89  Volume: 347.25
  Hydrophobic surface: 574.76  Hydrophilic surface: 32.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00710140
CHEMBRIDGE-ZINC02479534