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CHEMDIV-ZINC05043380

 MMsINC code: MMs00982770
Type: Neutral
Formula: C25H28FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)C1CCN(CC1)Cc1nc(oc1C)-c1ccccc1C
InChI:   InChI=1/C25H28FN3O2/c1-17-5-3-4-6-22(17)25-28-23(18(2)31-25)16-29-13-11-20(12-14-29)24(30)27-15-19-7-9-21(26)10-8-19/h3-10,20H,11-16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.516 g/mol  logS: -6.24106  SlogP: 5.15874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842707  Sterimol/B1: 2.91508  Sterimol/B2: 4.58236  Sterimol/B3: 5.01772
  Sterimol/B4: 8.36436  Sterimol/L: 20.1069 
 
 Surface and Volume Properties
  Accessible surface: 739.989  Positive charged surface: 465.269  Negative charged surface: 274.72  Volume: 414.375
  Hydrophobic surface: 667.284  Hydrophilic surface: 72.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00982771
CHEMDIV-ZINC05043380