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CHEMDIV-ZINC02297989

 MMsINC code: MMs00873354
Type: Neutral
Formula: C23H31N5OS
SMILES:   s1c2c(ncnc2NCCN2CCOCC2)c2c3c(CCCC3)c(nc12)CCCC
InChI:   InChI=1/C23H31N5OS/c1-2-3-8-18-16-6-4-5-7-17(16)19-20-21(30-23(19)27-18)22(26-15-25-20)24-9-10-28-11-13-29-14-12-28/h15H,2-14H2,1H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.601 g/mol  logS: -6.51549  SlogP: 4.20491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221757  Sterimol/B1: 2.18021  Sterimol/B2: 2.217  Sterimol/B3: 4.41288
  Sterimol/B4: 9.26651  Sterimol/L: 21.3006 
 
 Surface and Volume Properties
  Accessible surface: 739.969  Positive charged surface: 583.573  Negative charged surface: 149.606  Volume: 416.375
  Hydrophobic surface: 608.272  Hydrophilic surface: 131.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00873355
CHEMDIV-ZINC02297989