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NCID-ZINC01592513

 MMsINC code: MMs02247025
Type: Neutral
Formula: C17H22N2O
SMILES:   OC1CC2CCc3[nH]c4c(c3CCN(C1)C2)cccc4
InChI:   InChI=1/C17H22N2O/c20-13-9-12-5-6-17-15(7-8-19(10-12)11-13)14-3-1-2-4-16(14)18-17/h1-4,12-13,18,20H,5-11H2/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.37066  SlogP: 2.33934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378925  Sterimol/B1: 3.04759  Sterimol/B2: 3.54831  Sterimol/B3: 4.8613
  Sterimol/B4: 6.33221  Sterimol/L: 11.7764 
 
 Surface and Volume Properties
  Accessible surface: 468.196  Positive charged surface: 349.375  Negative charged surface: 115.774  Volume: 270.75
  Hydrophobic surface: 398.689  Hydrophilic surface: 69.507
 
 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


MMs02247026
NCID-ZINC01592513