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NCID-ZINC05011021

 MMsINC code: MMs02427595
Type: Tautomer
Formula: C25H34F3N4S+3
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH+](CC1)CC[NH2+]CC=C)cc(cc2)C
(F)(F)F
InChI:   InChI=1/C25H31F3N4S/c1-2-10-29-11-14-31-17-15-30(16-18-31)12-5-13-32-21-6-3-4-7-23(21)33-24-9-8-20(19-22(24)32)25(26,27)28/h2-4,6-9,19,29H,1,5,10-18H2/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.635 g/mol  logS: -5.13314  SlogP: 1.5425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709259  Sterimol/B1: 3.10743  Sterimol/B2: 5.48325  Sterimol/B3: 6.52928
  Sterimol/B4: 7.26268  Sterimol/L: 21.7173 
 
 Surface and Volume Properties
  Accessible surface: 801.083  Positive charged surface: 515.565  Negative charged surface: 285.517  Volume: 465.625
  Hydrophobic surface: 535.055  Hydrophilic surface: 266.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs02427594
NCID-ZINC05011021