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MAYBRIDGE-ZINC04302733

 MMsINC code: MMs02164730
Type: Neutral
Formula: C22H25FN4O
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1CN1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C22H25FN4O/c1-2-28-21-6-4-3-5-20(21)27-13-11-26(12-14-27)16-18-15-24-25-22(18)17-7-9-19(23)10-8-17/h3-10,15H,2,11-14,16H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.467 g/mol  logS: -4.63071  SlogP: 4.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091565  Sterimol/B1: 2.5934  Sterimol/B2: 3.21596  Sterimol/B3: 5.04072
  Sterimol/B4: 7.60363  Sterimol/L: 17.0734 
 
 Surface and Volume Properties
  Accessible surface: 654.523  Positive charged surface: 436.013  Negative charged surface: 218.51  Volume: 374
  Hydrophobic surface: 531.831  Hydrophilic surface: 122.692
 
 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


MMs02164731
MAYBRIDGE-ZINC04302733