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NCID-ZINC01702192

 MMsINC code: MMs02331573
Type: Ionized
Formula: C24H30F3N3OS+2
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[N+]3(CC1)CCOCC3)cc(cc2)C(F)(F)
F
InChI:   InChI=1/C24H29F3N3OS/c25-24(26,27)19-6-7-23-21(18-19)29(20-4-1-2-5-22(20)32-23)9-3-8-28-10-12-30(13-11-28)14-16-31-17-15-30/h1-2,4-7,18H,3,8-17H2/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.584 g/mol  logS: -5.07985  SlogP: 3.7552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067534  Sterimol/B1: 2.44991  Sterimol/B2: 3.58623  Sterimol/B3: 3.73812
  Sterimol/B4: 11.2655  Sterimol/L: 17.518 
 
 Surface and Volume Properties
  Accessible surface: 700.413  Positive charged surface: 456.29  Negative charged surface: 244.124  Volume: 429.875
  Hydrophobic surface: 509.333  Hydrophilic surface: 191.08
 
 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: 0
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Parent related molecule:


MMs02331572
NCID-ZINC01702192