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CHEMBLOCK-ZINC00064315

 MMsINC code: MMs00493075
Type: Neutral
Formula: C18H22N2O
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\c1ccccc1C
InChI:   InChI=1/C18H22N2O/c1-4-20(5-2)16-11-10-15(18(21)12-16)13-19-17-9-7-6-8-14(17)3/h6-13,21H,4-5H2,1-3H3/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.68997  SlogP: 4.29742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378093  Sterimol/B1: 2.20182  Sterimol/B2: 2.78934  Sterimol/B3: 3.61514
  Sterimol/B4: 6.73836  Sterimol/L: 16.4376 
 
 Surface and Volume Properties
  Accessible surface: 561.886  Positive charged surface: 380.946  Negative charged surface: 180.94  Volume: 301.5
  Hydrophobic surface: 458.557  Hydrophilic surface: 103.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00493076
CHEMBLOCK-ZINC00064315