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ASINEX-ZINC04858919

 MMsINC code: MMs00386264
Type: Neutral
Formula: C23H29N4S+
SMILES:   S=C(Nc1ccc(cc1)CC)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C23H28N4S/c1-4-17-7-9-19(10-8-17)24-23(28)27-11-5-6-18(14-27)22-25-20-12-15(2)16(3)13-21(20)26-22/h7-10,12-13,18H,4-6,11,14H2,1-3H3,(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)=52.9594 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: 0.0539722  Sterimol/B1: 2.48132  Sterimol/B2: 4.19575  Sterimol/B3: 4.59127
  Sterimol/B4: 8.31959  Sterimol/L: 20.0066 
 
 Surface and Volume Properties
  Accessible surface: 710.016  Positive charged surface: 467.427  Negative charged surface: 242.589  Volume: 405.375
  Hydrophobic surface: 548.572  Hydrophilic surface: 161.444
 
 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


MMs00386265
ASINEX-ZINC04858919