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COMGENEX-ZINC06712605

 MMsINC code: MMs01191972
Type: Neutral
Formula: C23H27FN2O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCC(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H27FN2O/c1-4-26-15-21(19-7-5-6-8-22(19)26)20(13-23(27)25-14-16(2)3)17-9-11-18(24)12-10-17/h5-12,15-16,20H,4,13-14H2,1-3H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.48 g/mol  logS: -4.65371  SlogP: 5.3609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180241  Sterimol/B1: 2.34119  Sterimol/B2: 2.75905  Sterimol/B3: 8.2684
  Sterimol/B4: 9.36858  Sterimol/L: 16.5614 
 
 Surface and Volume Properties
  Accessible surface: 666.419  Positive charged surface: 426.623  Negative charged surface: 235.75  Volume: 376.25
  Hydrophobic surface: 570.538  Hydrophilic surface: 95.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.