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ASINEX-ZINC05001784

 MMsINC code: MMs00431070
Type: Neutral
Formula: C20H28N4OS
SMILES:   S(C)c1nnc(n1C)CCNC(=O)C(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H28N4OS/c1-24-17(22-23-20(24)26-2)13-14-21-19(25)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16,18H,4,7-8,11-14H2,1-2H3,(H,21,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=57.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -6.04515  SlogP: 3.91897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718488  Sterimol/B1: 2.38835  Sterimol/B2: 4.48387  Sterimol/B3: 5.76769
  Sterimol/B4: 7.91264  Sterimol/L: 18.9982 
 
 Surface and Volume Properties
  Accessible surface: 671.787  Positive charged surface: 459.826  Negative charged surface: 211.962  Volume: 372
  Hydrophobic surface: 564.057  Hydrophilic surface: 107.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.