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IBS-ZINC05556901

 MMsINC code: MMs01955661
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5251 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: 0.0668139  Sterimol/B1: 2.11356  Sterimol/B2: 2.4816  Sterimol/B3: 4.37286
  Sterimol/B4: 6.34823  Sterimol/L: 14.9555 
 
 Surface and Volume Properties
  Accessible surface: 495.983  Positive charged surface: 325.551  Negative charged surface: 164.712  Volume: 264.125
  Hydrophobic surface: 417.289  Hydrophilic surface: 78.694
 
 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


MMs01955662
IBS-ZINC05556901