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PUBCHEM-ZINC05541233

 MMsINC code: MMs03302172
Type: Ionized
Formula: C21H29N4S+
SMILES:   S(Cc1ccc(cc1)C)c1nc(N2CC[NH+](CC2)C)c2CCCCc2n1
InChI:   InChI=1/C21H28N4S/c1-16-7-9-17(10-8-16)15-26-21-22-19-6-4-3-5-18(19)20(23-21)25-13-11-24(2)12-14-25/h7-10H,3-6,11-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.557 g/mol  logS: -5.50252  SlogP: 2.55716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046662  Sterimol/B1: 3.58429  Sterimol/B2: 3.60933  Sterimol/B3: 3.72987
  Sterimol/B4: 8.25607  Sterimol/L: 19.7937 
 
 Surface and Volume Properties
  Accessible surface: 674.935  Positive charged surface: 517.612  Negative charged surface: 157.323  Volume: 381
  Hydrophobic surface: 559.772  Hydrophilic surface: 115.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03302171
PUBCHEM-ZINC05541233