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ASINEX-ZINC04745896

 MMsINC code: MMs00369036
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(N1CCN(CC1)CC1CCC=CC1)c1ccccc1
InChI:   InChI=1/C18H24N2O/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16/h1-3,5-6,9-10,16H,4,7-8,11-15H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.4818  SlogP: 2.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691676  Sterimol/B1: 3.04649  Sterimol/B2: 3.18626  Sterimol/B3: 4.0891
  Sterimol/B4: 5.14062  Sterimol/L: 16.9069 
 
 Surface and Volume Properties
  Accessible surface: 543.401  Positive charged surface: 385.51  Negative charged surface: 157.891  Volume: 298.75
  Hydrophobic surface: 478.721  Hydrophilic surface: 64.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00369037
ASINEX-ZINC04745896