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ASINEX-ZINC01355539

 MMsINC code: MMs00244097
Type: Neutral
Formula: C23H24N4O2S
SMILES:   s1cc(nc1NC(=O)CNc1ccccc1)-c1cc2CCN(c2cc1)C(=O)C(C)C
InChI:   InChI=1/C23H24N4O2S/c1-15(2)22(29)27-11-10-17-12-16(8-9-20(17)27)19-14-30-23(25-19)26-21(28)13-24-18-6-4-3-5-7-18/h3-9,12,14-15,24H,10-11,13H2,1-2H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=108.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -5.73519  SlogP: 4.40577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00824512  Sterimol/B1: 2.46642  Sterimol/B2: 4.1422  Sterimol/B3: 4.33775
  Sterimol/B4: 5.04142  Sterimol/L: 24.5834 
 
 Surface and Volume Properties
  Accessible surface: 720.266  Positive charged surface: 442.926  Negative charged surface: 277.34  Volume: 400.125
  Hydrophobic surface: 573.931  Hydrophilic surface: 146.335
 
 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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Ions/Tautomers related molecules: no related molecules available.