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NCID-ZINC04215486

 MMsINC code: MMs02383201
Type: Tautomer
Formula: C23H28F3N3S+2
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH+](CC1)C1CC1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.558 g/mol  logS: -5.44674  SlogP: 2.9555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098002  Sterimol/B1: 2.56276  Sterimol/B2: 3.8474  Sterimol/B3: 4.34158
  Sterimol/B4: 11.0995  Sterimol/L: 17.2838 
 
 Surface and Volume Properties
  Accessible surface: 695.051  Positive charged surface: 419.662  Negative charged surface: 275.389  Volume: 408
  Hydrophobic surface: 479.845  Hydrophilic surface: 215.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02383200
NCID-ZINC04215486