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CHEMDIV-ZINC00139731

 MMsINC code: MMs00834506
Type: Neutral
Formula: C17H22N2O
SMILES:   Oc1c2c(nc(C)c1CN1CCC(CC1)C)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-7-9-19(10-8-12)11-15-13(2)18-16-6-4-3-5-14(16)17(15)20/h3-6,12H,7-11H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.06568  SlogP: 3.74712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125951  Sterimol/B1: 2.29725  Sterimol/B2: 3.28759  Sterimol/B3: 4.50673
  Sterimol/B4: 6.98989  Sterimol/L: 15.1761 
 
 Surface and Volume Properties
  Accessible surface: 507.141  Positive charged surface: 361.665  Negative charged surface: 140.664  Volume: 281
  Hydrophobic surface: 432.83  Hydrophilic surface: 74.311
 
 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


MMs00834507
CHEMDIV-ZINC00139731