MMsINC Database Search


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MMsINC code: MMs03640688

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NCCC(C)C)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C22H24N2O/c1-15(2)13-14-23-22(25)20-16(3)21(17-9-5-4-6-10-17)24-19-12-8-7-11-18(19)20/h4-12,15H,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0081 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.23462	SlogP: 4.98612	Reactive groups: 0

Topological Properties
Globularity: 0.0475453	Sterimol/B1: 3.11213	Sterimol/B2: 3.86856	Sterimol/B3: 4.27077
Sterimol/B4: 8.77879	Sterimol/L: 17.3218

Surface and Volume Properties
Accessible surface: 622.651	Positive charged surface: 374.84	Negative charged surface: 241.342	Volume: 347
Hydrophobic surface: 529.023	Hydrophilic surface: 93.628

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

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Ions/Tautomers related molecules: no related molecules available.