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ASINEX-ZINC05001783

 MMsINC code: MMs00431069
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-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5414 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: 0.0627382  Sterimol/B1: 2.83887  Sterimol/B2: 4.87916  Sterimol/B3: 5.3224
  Sterimol/B4: 6.95046  Sterimol/L: 19.0033 
 
 Surface and Volume Properties
  Accessible surface: 671.298  Positive charged surface: 459.926  Negative charged surface: 211.372  Volume: 373.125
  Hydrophobic surface: 562.859  Hydrophilic surface: 108.439
 
 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.