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IBS-ZINC04844484

 MMsINC code: MMs01901322
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(CN1CC(CCC1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-6-5-9-19(10-12)11-16(20)17-13(2)18-15-8-4-3-7-14(15)17/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.14689  SlogP: 3.39092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651857  Sterimol/B1: 2.16285  Sterimol/B2: 3.06931  Sterimol/B3: 4.03054
  Sterimol/B4: 8.29259  Sterimol/L: 15.4688 
 
 Surface and Volume Properties
  Accessible surface: 526.379  Positive charged surface: 352.155  Negative charged surface: 169.404  Volume: 285
  Hydrophobic surface: 452.619  Hydrophilic surface: 73.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01901323
IBS-ZINC04844484