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IFLAB-ZINC04192484

 MMsINC code: MMs02027422
Type: Neutral
Formula: C25H23FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)C(c1ccc2c(nccc2)c1O)c1ncccc1
InChI:   InChI=1/C25H23FN4O/c26-20-7-1-2-9-22(20)29-14-16-30(17-15-29)24(21-8-3-4-12-27-21)19-11-10-18-6-5-13-28-23(18)25(19)31/h1-13,24,31H,14-17H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.484 g/mol  logS: -4.31117  SlogP: 4.4816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104985  Sterimol/B1: 2.79095  Sterimol/B2: 4.21804  Sterimol/B3: 5.45444
  Sterimol/B4: 8.22869  Sterimol/L: 17.8789 
 
 Surface and Volume Properties
  Accessible surface: 668.717  Positive charged surface: 440.292  Negative charged surface: 223.419  Volume: 394.5
  Hydrophobic surface: 609.637  Hydrophilic surface: 59.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02027423
IFLAB-ZINC04192484