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ASINEX-ZINC05001511

 MMsINC code: MMs00430753
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(C)c1nnc(n1CC)C1CCCN(C1)C(=O)c1ccccc1-c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-3-27-21(24-25-23(27)29-2)18-12-9-15-26(16-18)22(28)20-14-8-7-13-19(20)17-10-5-4-6-11-17/h4-8,10-11,13-14,18H,3,9,12,15-16H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -6.38239  SlogP: 4.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958134  Sterimol/B1: 1.969  Sterimol/B2: 4.92198  Sterimol/B3: 5.98989
  Sterimol/B4: 6.76664  Sterimol/L: 18.2584 
 
 Surface and Volume Properties
  Accessible surface: 661.815  Positive charged surface: 394.808  Negative charged surface: 264.04  Volume: 399.875
  Hydrophobic surface: 547.526  Hydrophilic surface: 114.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.