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PUBCHEM-ZINC05444309

 MMsINC code: MMs03270829
Type: Neutral
Formula: C23H25FN2O3
SMILES:   Fc1ccccc1C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(17-12-8-9-13-18(17)24)19(22(28)23(26)29)21(27)16-10-6-5-7-11-16/h5-13,19-20H,3-4,14-15H2,1-2H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.462 g/mol  logS: -4.60823  SlogP: 3.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145048  Sterimol/B1: 3.90428  Sterimol/B2: 4.15139  Sterimol/B3: 5.7981
  Sterimol/B4: 7.49364  Sterimol/L: 17.5455 
 
 Surface and Volume Properties
  Accessible surface: 668.966  Positive charged surface: 380.659  Negative charged surface: 288.307  Volume: 383.25
  Hydrophobic surface: 528.671  Hydrophilic surface: 140.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03270830
PUBCHEM-ZINC05444309