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COMGENEX-ZINC06711450

 MMsINC code: MMs01191416
Type: Neutral
Formula: C24H29FN2O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCC(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H29FN2O/c1-4-27-16-22(20-10-5-6-11-23(20)27)21(18-8-7-9-19(25)14-18)15-24(28)26-13-12-17(2)3/h5-11,14,16-17,21H,4,12-13,15H2,1-3H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.507 g/mol  logS: -5.48238  SlogP: 5.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125729  Sterimol/B1: 2.76497  Sterimol/B2: 5.71399  Sterimol/B3: 6.02069
  Sterimol/B4: 6.92265  Sterimol/L: 18.0686 
 
 Surface and Volume Properties
  Accessible surface: 697.698  Positive charged surface: 448.965  Negative charged surface: 243.889  Volume: 393.125
  Hydrophobic surface: 595.298  Hydrophilic surface: 102.4
 
 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.