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PUBCHEM-ZINC00643432

 MMsINC code: MMs02719125
Type: Ionized
Formula: C23H26N3OS+
SMILES:   s1c(cnc1NC(=O)c1cc(ccc1)C)C[NH+]1CCC(CC1)c1ccccc1
InChI:   InChI=1/C23H25N3OS/c1-17-6-5-9-20(14-17)22(27)25-23-24-15-21(28-23)16-26-12-10-19(11-13-26)18-7-3-2-4-8-18/h2-9,14-15,19H,10-13,16H2,1H3,(H,24,25,27)/p+1

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Potential Energy
Epot(MMFF94)=49.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.547 g/mol  logS: -5.55645  SlogP: 3.93272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043474  Sterimol/B1: 3.40592  Sterimol/B2: 4.13684  Sterimol/B3: 4.54917
  Sterimol/B4: 5.27144  Sterimol/L: 22.1982 
 
 Surface and Volume Properties
  Accessible surface: 708.961  Positive charged surface: 460.338  Negative charged surface: 248.623  Volume: 392.75
  Hydrophobic surface: 620.42  Hydrophilic surface: 88.541
 
 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:


MMs02719124
PUBCHEM-ZINC00643432