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PUBCHEM-ZINC02851001

 MMsINC code: MMs02938242
Type: Ionized
Formula: C18H22FN2O3+
SMILES:   Fc1ccccc1C(=O)NCC[NH2+]Cc1cc(OC)ccc1OC
InChI:   InChI=1/C18H21FN2O3/c1-23-14-7-8-17(24-2)13(11-14)12-20-9-10-21-18(22)15-5-3-4-6-16(15)19/h3-8,11,20H,9-10,12H2,1-2H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.383 g/mol  logS: -3.4372  SlogP: 1.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030337  Sterimol/B1: 2.45442  Sterimol/B2: 3.47299  Sterimol/B3: 3.52659
  Sterimol/B4: 7.50093  Sterimol/L: 19.9735 
 
 Surface and Volume Properties
  Accessible surface: 625.188  Positive charged surface: 452.43  Negative charged surface: 172.758  Volume: 323.125
  Hydrophobic surface: 549.012  Hydrophilic surface: 76.176
 
 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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Parent related molecule:


MMs02938241
PUBCHEM-ZINC02851001