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ASINEX-ZINC00273004

 MMsINC code: MMs00105056
Type: Neutral
Formula: C17H20N2O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)Cc1cc(OC)ccc1
InChI:   InChI=1/C17H20N2O3/c1-21-15-5-2-4-14(12-15)13-18-7-9-19(10-8-18)17(20)16-6-3-11-22-16/h2-6,11-12H,7-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.0416  SlogP: 2.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428263  Sterimol/B1: 2.52414  Sterimol/B2: 3.2186  Sterimol/B3: 3.58576
  Sterimol/B4: 6.09231  Sterimol/L: 17.6823 
 
 Surface and Volume Properties
  Accessible surface: 554.234  Positive charged surface: 389.1  Negative charged surface: 165.135  Volume: 294.125
  Hydrophobic surface: 501.071  Hydrophilic surface: 53.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00105057
ASINEX-ZINC00273004