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CHEMDIV-ZINC04757409

 MMsINC code: MMs00947314
Type: Ionized
Formula: C23H37N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC[NH+](CCCC)C)CC
InChI:   InChI=1/C23H36N4OS/c1-4-6-13-26(3)14-7-12-24-22(28)19-10-15-27(16-11-19)23-25-20-9-8-18(5-2)17-21(20)29-23/h8-9,17,19H,4-7,10-16H2,1-3H3,(H,24,28)/p+1

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Potential Energy
Epot(MMFF94)=26.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.642 g/mol  logS: -5.18918  SlogP: 2.89617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430605  Sterimol/B1: 2.08267  Sterimol/B2: 3.21107  Sterimol/B3: 5.19915
  Sterimol/B4: 9.0776  Sterimol/L: 23.7739 
 
 Surface and Volume Properties
  Accessible surface: 795.259  Positive charged surface: 614.528  Negative charged surface: 180.731  Volume: 440.875
  Hydrophobic surface: 637.167  Hydrophilic surface: 158.092
 
 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:


MMs00947313
CHEMDIV-ZINC04757409