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PUBCHEM-ZINC00373670

 MMsINC code: MMs02666425
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)CCC
InChI:   InChI=1/C20H19NO2/c1-3-5-14-8-10-15(11-9-14)18-12-17(20(22)23)16-7-4-6-13(2)19(16)21-18/h4,6-12H,3,5H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -6.00283  SlogP: 4.86089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186384  Sterimol/B1: 2.47652  Sterimol/B2: 3.29753  Sterimol/B3: 5.19871
  Sterimol/B4: 6.60949  Sterimol/L: 17.2152 
 
 Surface and Volume Properties
  Accessible surface: 568.628  Positive charged surface: 332  Negative charged surface: 226.007  Volume: 307.375
  Hydrophobic surface: 440.136  Hydrophilic surface: 128.492
 
 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


MMs02666426
PUBCHEM-ZINC00373670