MMsINC Database Search


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MMsINC code: MMs01750789

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1cc(ncc1)C(C)(C)C

InChI:

InChI=1/C19H22N2O/c1-19(2,3)17-12-15(8-10-20-17)18(22)21-11-9-14-6-4-5-7-16(14)13-21/h4-8,10,12H,9,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9924 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.03735	SlogP: 3.84397	Reactive groups: 0

Topological Properties
Globularity: 0.140639	Sterimol/B1: 3.73681	Sterimol/B2: 3.94709	Sterimol/B3: 4.62058
Sterimol/B4: 5.98064	Sterimol/L: 14.6636

Surface and Volume Properties
Accessible surface: 548.983	Positive charged surface: 372.387	Negative charged surface: 176.595	Volume: 305.875
Hydrophobic surface: 463.659	Hydrophilic surface: 85.324

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.