MMsINC Database Search


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MMsINC code: MMs00847394

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NC(CC)C)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C22H24N2O/c1-4-15(3)23-22(25)20-17(5-2)21(16-11-7-6-8-12-16)24-19-14-10-9-13-18(19)20/h6-15H,4-5H2,1-3H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7758 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.04661	SlogP: 4.99247	Reactive groups: 0

Topological Properties
Globularity: 0.0899446	Sterimol/B1: 2.78432	Sterimol/B2: 2.89704	Sterimol/B3: 4.60874
Sterimol/B4: 9.50156	Sterimol/L: 15.4082

Surface and Volume Properties
Accessible surface: 583.823	Positive charged surface: 349.978	Negative charged surface: 227.871	Volume: 347
Hydrophobic surface: 486.647	Hydrophilic surface: 97.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.