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ASINEX-ZINC01818227

 MMsINC code: MMs00258560
Type: Neutral
Formula: C18H22N2O2
SMILES:   OC(CNCCCO)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C18H22N2O2/c21-11-5-10-19-12-14(22)13-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-4,6-9,14,19,21-22H,5,10-13H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.9791  SlogP: 2.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435064  Sterimol/B1: 2.55172  Sterimol/B2: 3.02414  Sterimol/B3: 3.90732
  Sterimol/B4: 8.89104  Sterimol/L: 17.1452 
 
 Surface and Volume Properties
  Accessible surface: 579.262  Positive charged surface: 378.688  Negative charged surface: 189.718  Volume: 304.625
  Hydrophobic surface: 483.195  Hydrophilic surface: 96.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00258561
ASINEX-ZINC01818227