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CHEMDIV-ZINC07000395

 MMsINC code: MMs01069273
Type: Neutral
Formula: C23H24F2N4O
SMILES:   Fc1cc(F)ccc1-n1ncc(C(=O)Nc2ccccc2CC)c1C1CCNCC1
InChI:   InChI=1/C23H24F2N4O/c1-2-15-5-3-4-6-20(15)28-23(30)18-14-27-29(21-8-7-17(24)13-19(21)25)22(18)16-9-11-26-12-10-16/h3-8,13-14,16,26H,2,9-12H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.468 g/mol  logS: -5.15626  SlogP: 4.43217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657831  Sterimol/B1: 2.54142  Sterimol/B2: 2.92453  Sterimol/B3: 4.55329
  Sterimol/B4: 8.56655  Sterimol/L: 17.4107 
 
 Surface and Volume Properties
  Accessible surface: 645.023  Positive charged surface: 401.104  Negative charged surface: 243.918  Volume: 381.75
  Hydrophobic surface: 578.457  Hydrophilic surface: 66.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01069274
CHEMDIV-ZINC07000395