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CHEMDIV-ZINC02108448

 MMsINC code: MMs00870740
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CCCC
InChI:   InChI=1/C20H19NO2/c1-2-3-6-14-9-11-15(12-10-14)19-13-17(20(22)23)16-7-4-5-8-18(16)21-19/h4-5,7-13H,2-3,6H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -6.35758  SlogP: 4.94257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029246  Sterimol/B1: 2.07138  Sterimol/B2: 4.55185  Sterimol/B3: 4.75971
  Sterimol/B4: 5.99401  Sterimol/L: 18.4648 
 
 Surface and Volume Properties
  Accessible surface: 584.546  Positive charged surface: 344.84  Negative charged surface: 227.27  Volume: 307.125
  Hydrophobic surface: 452.712  Hydrophilic surface: 131.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00870741
CHEMDIV-ZINC02108448