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PUBCHEM-ZINC05139314

 MMsINC code: MMs03211303
Type: Ionized
Formula: C22H31N2S+
SMILES:   S1c2c(N(c3c1cccc3)CC[NH+](CC)CC)cc(cc2)C(C)(C)C
InChI:   InChI=1/C22H30N2S/c1-6-23(7-2)14-15-24-18-10-8-9-11-20(18)25-21-13-12-17(16-19(21)24)22(3,4)5/h8-13,16H,6-7,14-15H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.57 g/mol  logS: -6.2877  SlogP: 4.5115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946863  Sterimol/B1: 2.15882  Sterimol/B2: 2.38756  Sterimol/B3: 5.11931
  Sterimol/B4: 11.4621  Sterimol/L: 14.3081 
 
 Surface and Volume Properties
  Accessible surface: 623.453  Positive charged surface: 409.788  Negative charged surface: 213.665  Volume: 384.75
  Hydrophobic surface: 485.464  Hydrophilic surface: 137.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03211302
PUBCHEM-ZINC05139314