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CHEMBRIDGE-ZINC01766104

 MMsINC code: MMs00695714
Type: Neutral
Formula: C17H24N2O
SMILES:   Oc1c2c(nc(C)c1CN(CCCC)CC)cccc2
InChI:   InChI=1/C17H24N2O/c1-4-6-11-19(5-2)12-15-13(3)18-16-10-8-7-9-14(16)17(15)20/h7-10H,4-6,11-12H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -3.16772  SlogP: 4.13722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16198  Sterimol/B1: 2.47177  Sterimol/B2: 2.55094  Sterimol/B3: 5.25347
  Sterimol/B4: 8.7939  Sterimol/L: 13.4362 
 
 Surface and Volume Properties
  Accessible surface: 533.229  Positive charged surface: 367.032  Negative charged surface: 161.305  Volume: 294.125
  Hydrophobic surface: 441.877  Hydrophilic surface: 91.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00695715
CHEMBRIDGE-ZINC01766104