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ASINEX-ZINC00310200

 MMsINC code: MMs00115907
Type: Neutral
Formula: C18H22N2O2
SMILES:   OC(CN(CCO)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C18H22N2O2/c1-19(10-11-21)12-14(22)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,21-22H,10-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.90828  SlogP: 2.3459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124555  Sterimol/B1: 2.91249  Sterimol/B2: 4.89985  Sterimol/B3: 5.49141
  Sterimol/B4: 6.91801  Sterimol/L: 13.6822 
 
 Surface and Volume Properties
  Accessible surface: 548.966  Positive charged surface: 372.331  Negative charged surface: 165.878  Volume: 306.5
  Hydrophobic surface: 474.427  Hydrophilic surface: 74.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00115908
ASINEX-ZINC00310200