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PUBCHEM-ZINC03727051

MMsINC code: MMs03058965

Type: Ionized
Formula: C20H28N3S+
SMILES:   S(C)c1ccc(cc1)C([NH+]1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H27N3S/c1-22(2)18-8-4-16(5-9-18)20(23-14-12-21-13-15-23)17-6-10-19(24-3)11-7-17/h4-11,20-21H,12-15H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.531 g/mol  logS: -3.86443  SlogP: 2.1475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143242  Sterimol/B1: 3.34411  Sterimol/B2: 4.54281  Sterimol/B3: 5.31121
  Sterimol/B4: 7.96094  Sterimol/L: 15.9597 
 
 Surface and Volume Properties
  Accessible surface: 638.788  Positive charged surface: 479.331  Negative charged surface: 159.457  Volume: 366.5
  Hydrophobic surface: 554.629  Hydrophilic surface: 84.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs03058964
PUBCHEM-ZINC03727051