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KEYORGANICS-ZINC01388283

 MMsINC code: MMs02097750
Type: Neutral
Formula: C20H26N2OS
SMILES:   S(CC(O)CN1CCN(CC1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2OS/c1-17-7-9-20(10-8-17)24-16-19(23)15-21-11-13-22(14-12-21)18-5-3-2-4-6-18/h2-10,19,23H,11-16H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.507 g/mol  logS: -4.44614  SlogP: 3.27022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281948  Sterimol/B1: 2.46248  Sterimol/B2: 3.82655  Sterimol/B3: 4.18118
  Sterimol/B4: 4.49161  Sterimol/L: 21.7192 
 
 Surface and Volume Properties
  Accessible surface: 640.297  Positive charged surface: 415.812  Negative charged surface: 224.485  Volume: 349.125
  Hydrophobic surface: 555.278  Hydrophilic surface: 85.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02097751
KEYORGANICS-ZINC01388283