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ASINEX-ZINC01327031

 MMsINC code: MMs00235670
Type: Neutral
Formula: C23H29N4S+
SMILES:   S=C(Nc1ccc(cc1)CC)N1CCC(CC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C23H28N4S/c1-4-17-5-7-19(8-6-17)24-23(28)27-11-9-18(10-12-27)22-25-20-13-15(2)16(3)14-21(20)26-22/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,24,28)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.579 g/mol  logS: -7.1962  SlogP: 4.73761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545948  Sterimol/B1: 2.28  Sterimol/B2: 3.15946  Sterimol/B3: 4.66718
  Sterimol/B4: 9.77367  Sterimol/L: 20.0276 
 
 Surface and Volume Properties
  Accessible surface: 709.902  Positive charged surface: 468.354  Negative charged surface: 241.548  Volume: 402.125
  Hydrophobic surface: 548.042  Hydrophilic surface: 161.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00235671
ASINEX-ZINC01327031