MMsINC Database Search


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MMsINC code: MMs00610045

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H24N2O/c1-4-24(5-2)18-13-14-21(16(3)15-18)23-22(25)20-12-8-10-17-9-6-7-11-19(17)20/h6-15H,4-5H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.02 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.97505	SlogP: 5.24672	Reactive groups: 0

Topological Properties
Globularity: 0.0444786	Sterimol/B1: 2.11102	Sterimol/B2: 3.03928	Sterimol/B3: 5.39668
Sterimol/B4: 7.10015	Sterimol/L: 17.1362

Surface and Volume Properties
Accessible surface: 613.901	Positive charged surface: 376.407	Negative charged surface: 225.628	Volume: 349.25
Hydrophobic surface: 531.455	Hydrophilic surface: 82.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.