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ASINEX-ZINC04719081

 MMsINC code: MMs00364953
Type: Neutral
Formula: C18H22N2O
SMILES:   OC(CNC(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C18H22N2O/c1-13(2)19-11-14(21)12-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,13-14,19,21H,11-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.63429  SlogP: 3.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515066  Sterimol/B1: 2.99832  Sterimol/B2: 3.78692  Sterimol/B3: 4.91102
  Sterimol/B4: 7.01853  Sterimol/L: 14.8991 
 
 Surface and Volume Properties
  Accessible surface: 549.219  Positive charged surface: 337.275  Negative charged surface: 200.428  Volume: 299.5
  Hydrophobic surface: 470.697  Hydrophilic surface: 78.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00364954
ASINEX-ZINC04719081