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ASINEX-ZINC01360847

 MMsINC code: MMs00246299
Type: Neutral
Formula: C24H25FN5S+
SMILES:   S=C(Nc1ccc(F)cc1)N(Cc1cccnc1)CCc1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C24H24FN5S/c1-16-12-21-22(13-17(16)2)29-23(28-21)9-11-30(15-18-4-3-10-26-14-18)24(31)27-20-7-5-19(25)6-8-20/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,27,31)(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.563 g/mol  logS: -6.58486  SlogP: 4.84101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707899  Sterimol/B1: 3.17943  Sterimol/B2: 3.97377  Sterimol/B3: 4.31917
  Sterimol/B4: 9.95245  Sterimol/L: 18.4336 
 
 Surface and Volume Properties
  Accessible surface: 714.173  Positive charged surface: 445.232  Negative charged surface: 268.941  Volume: 420
  Hydrophobic surface: 586.443  Hydrophilic surface: 127.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00246300
ASINEX-ZINC01360847