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CHEMDIV-ZINC04908547

 MMsINC code: MMs00963789
Type: Ionized
Formula: C23H29FN3OS+
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCC1[NH+](CCC1)CC)Cc1ccc(F)cc1
InChI:   InChI=1/C23H28FN3OS/c1-2-26-11-3-4-20(26)15-25-23(28)18-7-10-22-21(14-18)27(12-13-29-22)16-17-5-8-19(24)9-6-17/h5-10,14,20H,2-4,11-13,15-16H2,1H3,(H,25,28)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.569 g/mol  logS: -5.44463  SlogP: 3.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056011  Sterimol/B1: 3.05672  Sterimol/B2: 4.74961  Sterimol/B3: 4.76406
  Sterimol/B4: 6.70852  Sterimol/L: 18.4218 
 
 Surface and Volume Properties
  Accessible surface: 691.375  Positive charged surface: 470.379  Negative charged surface: 220.996  Volume: 408.25
  Hydrophobic surface: 563.964  Hydrophilic surface: 127.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00963788
CHEMDIV-ZINC04908547