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PUBCHEM-ZINC02010805

 MMsINC code: MMs02848959
Type: Ionized
Formula: C22H30N2OS+2
SMILES:   S1c2c(cccc2)C(CC[NH+](C)C)=C(OCC[NH+](C)C)c2c1cccc2
InChI:   InChI=1/C22H28N2OS/c1-23(2)14-13-18-17-9-5-7-11-20(17)26-21-12-8-6-10-19(21)22(18)25-16-15-24(3)4/h5-12H,13-16H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.561 g/mol  logS: -4.55684  SlogP: 1.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118077  Sterimol/B1: 2.21245  Sterimol/B2: 3.36917  Sterimol/B3: 4.52874
  Sterimol/B4: 10.0113  Sterimol/L: 13.8904 
 
 Surface and Volume Properties
  Accessible surface: 639.986  Positive charged surface: 492.736  Negative charged surface: 147.25  Volume: 391.375
  Hydrophobic surface: 510.423  Hydrophilic surface: 129.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02848958
PUBCHEM-ZINC02010805