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CHEMDIV-ZINC07000452

 MMsINC code: MMs01069317
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1cc(-n2ncc(C(=O)Nc3ccc(cc3)C(=O)C)c2C2CCNCC2)ccc1
InChI:   InChI=1/C23H23FN4O2/c1-15(29)16-5-7-19(8-6-16)27-23(30)21-14-26-28(20-4-2-3-18(24)13-20)22(21)17-9-11-25-12-10-17/h2-8,13-14,17,25H,9-12H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -4.49786  SlogP: 3.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516884  Sterimol/B1: 3.2662  Sterimol/B2: 3.98137  Sterimol/B3: 4.17725
  Sterimol/B4: 6.35015  Sterimol/L: 19.3985 
 
 Surface and Volume Properties
  Accessible surface: 659.933  Positive charged surface: 409.321  Negative charged surface: 250.612  Volume: 382.125
  Hydrophobic surface: 559.17  Hydrophilic surface: 100.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01069318
CHEMDIV-ZINC07000452