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NCID-ZINC01568079

 MMsINC code: MMs02229040
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccc(Oc2c3c(nc(cc3)C)c(NC(CCCN)C)cc2OC)cc1
InChI:   InChI=1/C22H26FN3O2/c1-14(5-4-12-24)25-19-13-20(27-3)22(18-11-6-15(2)26-21(18)19)28-17-9-7-16(23)8-10-17/h6-11,13-14,25H,4-5,12,24H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -4.63345  SlogP: 5.02252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10253  Sterimol/B1: 2.1813  Sterimol/B2: 3.79259  Sterimol/B3: 4.46142
  Sterimol/B4: 10.7188  Sterimol/L: 17.8865 
 
 Surface and Volume Properties
  Accessible surface: 684.23  Positive charged surface: 471.281  Negative charged surface: 209.89  Volume: 378
  Hydrophobic surface: 576.407  Hydrophilic surface: 107.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02229041
NCID-ZINC01568079