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IFLAB-ZINC04139397

 MMsINC code: MMs02021682
Type: Ionized
Formula: C21H30N3OS+
SMILES:   s1cccc1C(N1CC[NH+](CC1)CC)C(NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C21H29N3OS/c1-4-23-11-13-24(14-12-23)20(19-6-5-15-26-19)17(3)22-21(25)18-9-7-16(2)8-10-18/h5-10,15,17,20H,4,11-14H2,1-3H3,(H,22,25)/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.557 g/mol  logS: -4.15415  SlogP: 2.23202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564276  Sterimol/B1: 3.33394  Sterimol/B2: 3.54604  Sterimol/B3: 4.18949
  Sterimol/B4: 7.22564  Sterimol/L: 20.0113 
 
 Surface and Volume Properties
  Accessible surface: 666.682  Positive charged surface: 442.503  Negative charged surface: 224.179  Volume: 386
  Hydrophobic surface: 569.292  Hydrophilic surface: 97.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02021681
IFLAB-ZINC04139397