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FDA-ZINC00608229

 MMsINC code: MMs01725254
Type: Neutral
Formula: C24H31N3OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(cc2)C(=O)CCC
InChI:   InChI=1/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.598 g/mol  logS: -4.91585  SlogP: 4.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696361  Sterimol/B1: 2.57284  Sterimol/B2: 2.92895  Sterimol/B3: 4.05028
  Sterimol/B4: 12.5072  Sterimol/L: 16.6491 
 
 Surface and Volume Properties
  Accessible surface: 710.316  Positive charged surface: 516.837  Negative charged surface: 193.479  Volume: 413.625
  Hydrophobic surface: 610.803  Hydrophilic surface: 99.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01725255
FDA-ZINC00608229