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ASINEX-ZINC01350130

 MMsINC code: MMs00242694
Type: Neutral
Formula: C23H29N4S+
SMILES:   S=C(Nc1cc(cc(c1)C)C)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C23H28N4S/c1-14-8-15(2)10-19(9-14)24-23(28)27-7-5-6-18(13-27)22-25-20-11-16(3)17(4)12-21(20)26-22/h8-12,18H,5-7,13H2,1-4H3,(H,24,28)(H,25,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.579 g/mol  logS: -7.1549  SlogP: 4.79208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563321  Sterimol/B1: 2.20198  Sterimol/B2: 3.83045  Sterimol/B3: 5.30168
  Sterimol/B4: 8.50797  Sterimol/L: 20.4726 
 
 Surface and Volume Properties
  Accessible surface: 706.165  Positive charged surface: 460.422  Negative charged surface: 245.743  Volume: 406.125
  Hydrophobic surface: 570.068  Hydrophilic surface: 136.097
 
 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


MMs00242695
ASINEX-ZINC01350130