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ASINEX-ZINC04858916

 MMsINC code: MMs00386258
Type: Neutral
Formula: C23H29N4S+
SMILES:   S=C(Nc1ccc(cc1C)C)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C23H28N4S/c1-14-7-8-19(17(4)10-14)26-23(28)27-9-5-6-18(13-27)22-24-20-11-15(2)16(3)12-21(20)25-22/h7-8,10-12,18H,5-6,9,13H2,1-4H3,(H,24,25)(H,26,28)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.579 g/mol  logS: -6.84145  SlogP: 4.79208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366365  Sterimol/B1: 2.99111  Sterimol/B2: 3.68737  Sterimol/B3: 4.36888
  Sterimol/B4: 6.38255  Sterimol/L: 21.4316 
 
 Surface and Volume Properties
  Accessible surface: 710.683  Positive charged surface: 468.572  Negative charged surface: 242.111  Volume: 404.75
  Hydrophobic surface: 595.959  Hydrophilic surface: 114.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00386259
ASINEX-ZINC04858916