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CHEMDIV-ZINC05483499

 MMsINC code: MMs00996316
Type: Neutral
Formula: C18H22N2O3
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H22N2O3/c1-22-15-8-6-14(7-9-15)18(21)19-13-16(17-5-4-12-23-17)20-10-2-3-11-20/h4-9,12,16H,2-3,10-11,13H2,1H3,(H,19,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -3.55113  SlogP: 2.9506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583788  Sterimol/B1: 3.13922  Sterimol/B2: 4.00472  Sterimol/B3: 4.37864
  Sterimol/B4: 5.62781  Sterimol/L: 17.1632 
 
 Surface and Volume Properties
  Accessible surface: 581.755  Positive charged surface: 388.031  Negative charged surface: 193.724  Volume: 313.875
  Hydrophobic surface: 524.111  Hydrophilic surface: 57.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00996317
CHEMDIV-ZINC05483499