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CHEMDIV-ZINC04908538

 MMsINC code: MMs00963785
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8704 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: 0.068464  Sterimol/B1: 2.56752  Sterimol/B2: 2.754  Sterimol/B3: 5.36201
  Sterimol/B4: 8.17871  Sterimol/L: 17.8868 
 
 Surface and Volume Properties
  Accessible surface: 700.53  Positive charged surface: 470.285  Negative charged surface: 230.245  Volume: 409.25
  Hydrophobic surface: 568.533  Hydrophilic surface: 131.997
 
 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:


MMs00963784
CHEMDIV-ZINC04908538