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CHEMBRIDGE-ZINC02815650

 MMsINC code: MMs00717942
Type: Neutral
Formula: C25H32N2OS
SMILES:   S(CCNC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2)C1CCCCC1
InChI:   InChI=1/C25H32N2OS/c28-25(26-15-17-29-24-8-2-1-3-9-24)22-12-10-20(11-13-22)18-27-16-14-21-6-4-5-7-23(21)19-27/h4-7,10-13,24H,1-3,8-9,14-19H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.61 g/mol  logS: -5.81725  SlogP: 5.57337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303396  Sterimol/B1: 2.52705  Sterimol/B2: 2.62108  Sterimol/B3: 4.8581
  Sterimol/B4: 8.94961  Sterimol/L: 21.5219 
 
 Surface and Volume Properties
  Accessible surface: 752.171  Positive charged surface: 513.755  Negative charged surface: 238.416  Volume: 421.5
  Hydrophobic surface: 672.158  Hydrophilic surface: 80.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00717943
CHEMBRIDGE-ZINC02815650