MMsINC Database Search


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MMsINC code: MMs00984364

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C22H24N2O/c1-17(2)19-10-12-20(13-11-19)23-22(25)21(24-14-6-7-15-24)16-18-8-4-3-5-9-18/h3-15,17,21H,16H2,1-2H3,(H,23,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0002 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.05227	SlogP: 5.12947	Reactive groups: 0

Topological Properties
Globularity: 0.0528483	Sterimol/B1: 2.40541	Sterimol/B2: 4.81394	Sterimol/B3: 4.89432
Sterimol/B4: 4.97015	Sterimol/L: 18.7801

Surface and Volume Properties
Accessible surface: 627.629	Positive charged surface: 388.054	Negative charged surface: 239.575	Volume: 351.75
Hydrophobic surface: 544.587	Hydrophilic surface: 83.042

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

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Ions/Tautomers related molecules: no related molecules available.