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NCID-ZINC04773688

 MMsINC code: MMs02403420
Type: Ionized
Formula: C24H30F3N3OS+2
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH+](CC1)CCOC=C)cc(cc2)C(F)(F)
F
InChI:   InChI=1/C24H28F3N3OS/c1-2-31-17-16-29-14-12-28(13-15-29)10-5-11-30-20-6-3-4-7-22(20)32-23-9-8-19(18-21(23)30)24(25,26)27/h2-4,6-9,18H,1,5,10-17H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.584 g/mol  logS: -5.1782  SlogP: 2.9532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0589194  Sterimol/B1: 2.47059  Sterimol/B2: 5.03368  Sterimol/B3: 5.18556
  Sterimol/B4: 8.33301  Sterimol/L: 18.9925 
 
 Surface and Volume Properties
  Accessible surface: 747.061  Positive charged surface: 458.438  Negative charged surface: 288.623  Volume: 440.375
  Hydrophobic surface: 528.734  Hydrophilic surface: 218.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02403419
NCID-ZINC04773688