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CHEMBRIDGE-ZINC04842555

 MMsINC code: MMs00799873
Type: Ionized
Formula: C19H19FNO+
SMILES:   Fc1ccc(cc1)-c1oc(cc1)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C19H18FNO/c1-14(15-5-3-2-4-6-15)21-13-18-11-12-19(22-18)16-7-9-17(20)10-8-16/h2-12,14,21H,13H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.365 g/mol  logS: -5.63783  SlogP: 4.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733036  Sterimol/B1: 3.64185  Sterimol/B2: 3.76943  Sterimol/B3: 3.90314
  Sterimol/B4: 7.62425  Sterimol/L: 14.2855 
 
 Surface and Volume Properties
  Accessible surface: 574.505  Positive charged surface: 325.584  Negative charged surface: 248.922  Volume: 301.625
  Hydrophobic surface: 538.019  Hydrophilic surface: 36.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00799872
CHEMBRIDGE-ZINC04842555