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CHEMBLOCK-ZINC04784441

 MMsINC code: MMs00579831
Type: Neutral
Formula: C23H25FN2O3
SMILES:   Fc1ccc(cc1)C1CCN(CC1)C1CC(=O)N(C1=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H25FN2O3/c1-2-29-20-5-3-4-19(14-20)26-22(27)15-21(23(26)28)25-12-10-17(11-13-25)16-6-8-18(24)9-7-16/h3-9,14,17,21H,2,10-13,15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.462 g/mol  logS: -4.72582  SlogP: 3.7359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715921  Sterimol/B1: 2.62789  Sterimol/B2: 3.9541  Sterimol/B3: 5.98449
  Sterimol/B4: 6.8178  Sterimol/L: 20.8257 
 
 Surface and Volume Properties
  Accessible surface: 670.37  Positive charged surface: 417.402  Negative charged surface: 252.968  Volume: 377.5
  Hydrophobic surface: 573.173  Hydrophilic surface: 97.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00579832
CHEMBLOCK-ZINC04784441