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PUBCHEM-ZINC03726542

 MMsINC code: MMs03058602
Type: Neutral
Formula: C22H26N2S
SMILES:   s1c2c(cc1C(N1CCNCC1)c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C22H26N2S/c1-16(2)17-7-9-18(10-8-17)22(24-13-11-23-12-14-24)21-15-19-5-3-4-6-20(19)25-21/h3-10,15-16,22-23H,11-14H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.53 g/mol  logS: -6.09772  SlogP: 5.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137984  Sterimol/B1: 3.77704  Sterimol/B2: 4.72028  Sterimol/B3: 4.97003
  Sterimol/B4: 7.51554  Sterimol/L: 15.4166 
 
 Surface and Volume Properties
  Accessible surface: 620.477  Positive charged surface: 428.697  Negative charged surface: 187.009  Volume: 360.125
  Hydrophobic surface: 548.662  Hydrophilic surface: 71.815
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03058603
PUBCHEM-ZINC03726542