MMsINC Database Search


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MMsINC code: MMs00493076

Type: Tautomer
Formula: C₁₈H₂₂N₂O

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N/c1ccccc1C

InChI:

InChI=1/C18H22N2O/c1-4-20(5-2)16-11-10-15(18(21)12-16)13-19-17-9-7-6-8-14(17)3/h6-13,21H,4-5H2,1-3H3/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.291 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.68997	SlogP: 4.29742	Reactive groups: 0

Topological Properties
Globularity: 0.20854	Sterimol/B1: 2.21305	Sterimol/B2: 2.56628	Sterimol/B3: 5.54304
Sterimol/B4: 7.68134	Sterimol/L: 12.1652

Surface and Volume Properties
Accessible surface: 523.297	Positive charged surface: 354.882	Negative charged surface: 168.414	Volume: 296.875
Hydrophobic surface: 392.674	Hydrophilic surface: 130.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00493075
CHEMBLOCK-ZINC00064315