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ASINEX-ZINC04968912

 MMsINC code: MMs00417937
Type: Neutral
Formula: C20H28N2O3
SMILES:   O1CCOc2c1cc(cc2)C(=O)CN1CCN(CC1)C1CCCCC1
InChI:   InChI=1/C20H28N2O3/c23-18(16-6-7-19-20(14-16)25-13-12-24-19)15-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h6-7,14,17H,1-5,8-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.35515  SlogP: 2.5908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377389  Sterimol/B1: 2.85226  Sterimol/B2: 3.57462  Sterimol/B3: 3.81061
  Sterimol/B4: 5.58456  Sterimol/L: 19.9189 
 
 Surface and Volume Properties
  Accessible surface: 608.776  Positive charged surface: 485.005  Negative charged surface: 123.771  Volume: 345.375
  Hydrophobic surface: 560.177  Hydrophilic surface: 48.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00417938
ASINEX-ZINC04968912