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COMGENEX-ZINC06713503

 MMsINC code: MMs01192413
Type: Neutral
Formula: C24H28FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCN1CCOCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28FN3O2/c1-27-17-22(20-7-2-3-8-23(20)27)21(18-5-4-6-19(25)15-18)16-24(29)26-9-10-28-11-13-30-14-12-28/h2-8,15,17,21H,9-14,16H2,1H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.505 g/mol  logS: -3.78512  SlogP: 3.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093836  Sterimol/B1: 2.36473  Sterimol/B2: 3.98782  Sterimol/B3: 7.29673
  Sterimol/B4: 7.41723  Sterimol/L: 19.0432 
 
 Surface and Volume Properties
  Accessible surface: 719.274  Positive charged surface: 512.625  Negative charged surface: 201.874  Volume: 402.375
  Hydrophobic surface: 661.183  Hydrophilic surface: 58.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01192414
COMGENEX-ZINC06713503