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IBS-ZINC01882758

 MMsINC code: MMs01779683
Type: Neutral
Formula: C20H22N2O
SMILES:   OC(CC#CCN1CCCC1)(c1ccccc1)c1ccncc1
InChI:   InChI=1/C20H22N2O/c23-20(18-8-2-1-3-9-18,19-10-13-21-14-11-19)12-4-5-15-22-16-6-7-17-22/h1-3,8-11,13-14,23H,6-7,12,15-17H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -2.92609  SlogP: 3.11831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113422  Sterimol/B1: 3.56125  Sterimol/B2: 3.99779  Sterimol/B3: 4.4633
  Sterimol/B4: 4.76884  Sterimol/L: 16.3861 
 
 Surface and Volume Properties
  Accessible surface: 556.412  Positive charged surface: 399.501  Negative charged surface: 156.911  Volume: 321.625
  Hydrophobic surface: 482.877  Hydrophilic surface: 73.535
 
 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


MMs01779684
IBS-ZINC01882758