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PUBCHEM-ZINC03736330

 MMsINC code: MMs03063841
Type: Neutral
Formula: C19H19FN2O
SMILES:   Fc1ccc(cc1)C1NCCc2c1[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/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.372 g/mol  logS: -4.19254  SlogP: 4.03627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677043  Sterimol/B1: 3.75502  Sterimol/B2: 4.09039  Sterimol/B3: 4.29218
  Sterimol/B4: 5.92252  Sterimol/L: 16.6394 
 
 Surface and Volume Properties
  Accessible surface: 560.769  Positive charged surface: 356.852  Negative charged surface: 197.976  Volume: 302.625
  Hydrophobic surface: 499.362  Hydrophilic surface: 61.407
 
 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


MMs03063842
PUBCHEM-ZINC03736330