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COMGENEX-ZINC04382024

 MMsINC code: MMs01135684
Type: Neutral
Formula: C21H30N3S+
SMILES:   s1ccc(C)c1-c1[nH+]c2n(C=CC(=C2)C)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C21H29N3S/c1-14-8-10-24-16(12-14)22-17(18-15(2)9-11-25-18)19(24)23-21(6,7)13-20(3,4)5/h8-12,23H,13H2,1-7H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.558 g/mol  logS: -5.93671  SlogP: 5.85342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189459  Sterimol/B1: 3.56688  Sterimol/B2: 5.00563  Sterimol/B3: 5.37292
  Sterimol/B4: 7.02211  Sterimol/L: 14.8126 
 
 Surface and Volume Properties
  Accessible surface: 603.349  Positive charged surface: 395.694  Negative charged surface: 207.655  Volume: 380.75
  Hydrophobic surface: 505.97  Hydrophilic surface: 97.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01135685
COMGENEX-ZINC04382024