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NCID-ZINC01568080

 MMsINC code: MMs02229042
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.951 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: 0.220602  Sterimol/B1: 2.15359  Sterimol/B2: 3.81616  Sterimol/B3: 5.94345
  Sterimol/B4: 10.9532  Sterimol/L: 16.266 
 
 Surface and Volume Properties
  Accessible surface: 684.029  Positive charged surface: 469.847  Negative charged surface: 211.123  Volume: 377.25
  Hydrophobic surface: 576.135  Hydrophilic surface: 107.894
 
 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


MMs02229043
NCID-ZINC01568080