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PUBCHEM-ZINC03736330

 MMsINC code: MMs03063842
Type: Ionized
Formula: C19H20FN2O+
SMILES:   Fc1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C19H19FN2O/c1-2-23-14-7-8-17-16(11-14)15-9-10-21-18(19(15)22-17)12-3-5-13(20)6-4-12/h3-8,11,18,21-22H,2,9-10H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.38 g/mol  logS: -4.16815  SlogP: 3.01007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587842  Sterimol/B1: 3.60384  Sterimol/B2: 3.87279  Sterimol/B3: 4.39881
  Sterimol/B4: 5.66944  Sterimol/L: 17.2632 
 
 Surface and Volume Properties
  Accessible surface: 577.522  Positive charged surface: 386.053  Negative charged surface: 185.522  Volume: 306.625
  Hydrophobic surface: 493.337  Hydrophilic surface: 84.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03063841
PUBCHEM-ZINC03736330