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IBS-ZINC05556897

 MMsINC code: MMs01955659
Type: Neutral
Formula: C16H20N2O
SMILES:   O=C(C(N1CCCCC1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H20N2O/c1-12(18-9-5-2-6-10-18)16(19)14-11-17-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,17H,2,5-6,9-10H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.95894  SlogP: 3.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539445  Sterimol/B1: 2.23761  Sterimol/B2: 2.60774  Sterimol/B3: 4.80918
  Sterimol/B4: 6.07551  Sterimol/L: 15.1643 
 
 Surface and Volume Properties
  Accessible surface: 490.675  Positive charged surface: 323.363  Negative charged surface: 161.015  Volume: 261.75
  Hydrophobic surface: 408.759  Hydrophilic surface: 81.916
 
 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


MMs01955660
IBS-ZINC05556897