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PUBCHEM-ZINC03687733

 MMsINC code: MMs03042242
Type: Neutral
Formula: C19H21FN2O
SMILES:   Fc1c2[nH]c(-c3cc(OC)ccc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C19H21FN2O/c1-23-14-7-4-6-13(12-14)18-15(8-2-3-11-21)16-9-5-10-17(20)19(16)22-18/h4-7,9-10,12,22H,2-3,8,11,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.388 g/mol  logS: -4.54525  SlogP: 4.26397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113649  Sterimol/B1: 2.31138  Sterimol/B2: 4.60702  Sterimol/B3: 5.15881
  Sterimol/B4: 9.10263  Sterimol/L: 15.1498 
 
 Surface and Volume Properties
  Accessible surface: 580.967  Positive charged surface: 397.288  Negative charged surface: 179.707  Volume: 312
  Hydrophobic surface: 481.538  Hydrophilic surface: 99.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03042243
PUBCHEM-ZINC03687733