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CHEMDIV-ZINC05049769

 MMsINC code: MMs00983204
Type: Neutral
Formula: C23H31N3O2S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NCCCN1CCN(CC1)CCC)cccc3C
InChI:   InChI=1/C23H31N3O2S/c1-3-9-25-11-13-26(14-12-25)10-5-8-24-23(27)20-15-18-16-28-19-7-4-6-17(2)21(19)22(18)29-20/h4,6-7,15H,3,5,8-14,16H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -5.05493  SlogP: 4.02982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170132  Sterimol/B1: 2.66433  Sterimol/B2: 2.86921  Sterimol/B3: 4.04281
  Sterimol/B4: 8.18126  Sterimol/L: 22.4669 
 
 Surface and Volume Properties
  Accessible surface: 737.703  Positive charged surface: 539.289  Negative charged surface: 198.414  Volume: 410.125
  Hydrophobic surface: 640.081  Hydrophilic surface: 97.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00983205
CHEMDIV-ZINC05049769