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ASINEX-ZINC00842869

 MMsINC code: MMs00188741
Type: Neutral
Formula: C24H33N4O2S+
SMILES:   s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOC(=O)CC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C24H33N4O2S/c1-14-22(31-13-28(14)12-20-11-26-15(2)27-24(20)25)3-4-30-23(29)10-21-18-6-16-5-17(8-18)9-19(21)7-16/h11,13,16-19,21H,3-10,12H2,1-2H3,(H2,25,26,27)/q+1/t16-,17+,18-,19+,21-

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Potential Energy
Epot(MMFF94)=86.2811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.62 g/mol  logS: -6.26882  SlogP: 3.88741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383005  Sterimol/B1: 2.7711  Sterimol/B2: 3.61248  Sterimol/B3: 5.02307
  Sterimol/B4: 5.42823  Sterimol/L: 22.053 
 
 Surface and Volume Properties
  Accessible surface: 723.016  Positive charged surface: 532.246  Negative charged surface: 190.77  Volume: 423.875
  Hydrophobic surface: 581.119  Hydrophilic surface: 141.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.