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CHEMDIV-ZINC04907998

 MMsINC code: MMs00963565
Type: Ionized
Formula: C24H33N4OS+
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCCC[NH+]1CCN(CC1)C)Cc1ccccc1
InChI:   InChI=1/C24H32N4OS/c1-26-12-14-27(15-13-26)11-5-10-25-24(29)21-8-9-23-22(18-21)28(16-17-30-23)19-20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.621 g/mol  logS: -4.51856  SlogP: 2.0155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666901  Sterimol/B1: 2.51206  Sterimol/B2: 3.83256  Sterimol/B3: 5.73948
  Sterimol/B4: 8.69926  Sterimol/L: 19.8318 
 
 Surface and Volume Properties
  Accessible surface: 752.032  Positive charged surface: 569.629  Negative charged surface: 182.403  Volume: 435.375
  Hydrophobic surface: 627.74  Hydrophilic surface: 124.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00963564
CHEMDIV-ZINC04907998