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CHEMDIV-ZINC04908538

 MMsINC code: MMs00963784
Type: Neutral
Formula: C23H28FN3OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCC1N(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)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -5.46902  SlogP: 4.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041053  Sterimol/B1: 2.64187  Sterimol/B2: 2.78032  Sterimol/B3: 4.94774
  Sterimol/B4: 8.22333  Sterimol/L: 20.1092 
 
 Surface and Volume Properties
  Accessible surface: 703.727  Positive charged surface: 459.944  Negative charged surface: 243.782  Volume: 401.375
  Hydrophobic surface: 593.436  Hydrophilic surface: 110.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00963785
CHEMDIV-ZINC04908538