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ENAMINE-ZINC06787557

 MMsINC code: MMs01697412
Type: Neutral
Formula: C20H26FN2O3+
SMILES:   Fc1cc(ccc1NC(=O)C[NH+](CCc1cc(OC)c(OC)cc1)C)C
InChI:   InChI=1/C20H25FN2O3/c1-14-5-7-17(16(21)11-14)22-20(24)13-23(2)10-9-15-6-8-18(25-3)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.437 g/mol  logS: -4.1595  SlogP: 1.84719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450718  Sterimol/B1: 3.69121  Sterimol/B2: 4.16812  Sterimol/B3: 4.96921
  Sterimol/B4: 5.86911  Sterimol/L: 21.817 
 
 Surface and Volume Properties
  Accessible surface: 683.711  Positive charged surface: 507.29  Negative charged surface: 176.422  Volume: 365.75
  Hydrophobic surface: 602.61  Hydrophilic surface: 81.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01697413
ENAMINE-ZINC06787557