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PUBCHEM-ZINC03737499

 MMsINC code: MMs03064673
Type: Neutral
Formula: C19H19FN2O
SMILES:   Fc1cc(cc(c1)C)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C19H19FN2O/c1-11-7-12(9-13(20)8-11)18-19-15(5-6-21-18)16-10-14(23-2)3-4-17(16)22-19/h3-4,7-10,18,21-22H,5-6H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.372 g/mol  logS: -4.33925  SlogP: 3.95459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860979  Sterimol/B1: 2.43955  Sterimol/B2: 2.48287  Sterimol/B3: 5.75643
  Sterimol/B4: 8.23108  Sterimol/L: 16.3967 
 
 Surface and Volume Properties
  Accessible surface: 562.036  Positive charged surface: 381.505  Negative charged surface: 175.042  Volume: 301.625
  Hydrophobic surface: 514.4  Hydrophilic surface: 47.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064674
PUBCHEM-ZINC03737499