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CHEMBRIDGE-ZINC01230254

 MMsINC code: MMs00692166
Type: Neutral
Formula: C24H33N4O2S+
SMILES:   s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOC(=O)C12CC3(CC(C1)CC(C2)C3)C
InChI:   InChI=1/C24H33N4O2S/c1-15-20(31-14-28(15)12-19-11-26-16(2)27-21(19)25)4-5-30-22(29)24-9-17-6-18(10-24)8-23(3,7-17)13-24/h11,14,17-18H,4-10,12-13H2,1-3H3,(H2,25,26,27)/q+1/t17-,18+,23-,24-

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Potential Energy
Epot(MMFF94)=85.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.62 g/mol  logS: -5.64192  SlogP: 4.03151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482681  Sterimol/B1: 2.68586  Sterimol/B2: 4.64518  Sterimol/B3: 4.85288
  Sterimol/B4: 5.44919  Sterimol/L: 21.1201 
 
 Surface and Volume Properties
  Accessible surface: 720.924  Positive charged surface: 526.714  Negative charged surface: 194.21  Volume: 427.875
  Hydrophobic surface: 564.482  Hydrophilic surface: 156.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.