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IBS-ZINC05557346

 MMsINC code: MMs01955809
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(C(N1CCCCC1C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-7-5-6-10-19(12)13(2)17(20)15-11-18-16-9-4-3-8-14(15)16/h3-4,8-9,11-13,18H,5-7,10H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.28615  SlogP: 3.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757427  Sterimol/B1: 2.13666  Sterimol/B2: 2.42682  Sterimol/B3: 5.03024
  Sterimol/B4: 6.37631  Sterimol/L: 15.1721 
 
 Surface and Volume Properties
  Accessible surface: 502.227  Positive charged surface: 324.999  Negative charged surface: 171.259  Volume: 279.625
  Hydrophobic surface: 408.215  Hydrophilic surface: 94.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01955810
IBS-ZINC05557346