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IBS-ZINC01851892

 MMsINC code: MMs01778907
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C1Nc2cc(ccc2C=C1CNCCCC)C
InChI:   InChI=1/C15H20N2O/c1-3-4-7-16-10-13-9-12-6-5-11(2)8-14(12)17-15(13)18/h5-6,8-9,16H,3-4,7,10H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -3.50984  SlogP: 2.72022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527102  Sterimol/B1: 2.16609  Sterimol/B2: 3.65365  Sterimol/B3: 4.85888
  Sterimol/B4: 4.88226  Sterimol/L: 17.8162 
 
 Surface and Volume Properties
  Accessible surface: 516.076  Positive charged surface: 360.306  Negative charged surface: 155.77  Volume: 258.375
  Hydrophobic surface: 410.142  Hydrophilic surface: 105.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01778908
IBS-ZINC01851892