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ASINEX-ZINC04130449

 MMsINC code: MMs00307662
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C1Nc2cc(ccc2C=C1CNC1CCCCC1C)C
InChI:   InChI=1/C18H24N2O/c1-12-7-8-14-10-15(18(21)20-17(14)9-12)11-19-16-6-4-3-5-13(16)2/h7-10,13,16,19H,3-6,11H2,1-2H3,(H,20,21)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -4.13855  SlogP: 3.49882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412704  Sterimol/B1: 2.60213  Sterimol/B2: 3.97035  Sterimol/B3: 4.44969
  Sterimol/B4: 4.50804  Sterimol/L: 17.4223 
 
 Surface and Volume Properties
  Accessible surface: 551.201  Positive charged surface: 382.071  Negative charged surface: 169.131  Volume: 297.625
  Hydrophobic surface: 458.469  Hydrophilic surface: 92.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00307663
ASINEX-ZINC04130449