MMsINC Database Search


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MMsINC code: MMs00073543

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2/c1-14(2)13-19(25)24-20(17-8-6-15(3)7-9-17)18-11-10-16-5-4-12-23-21(16)22(18)26/h4-12,14,20,26H,13H2,1-3H3,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3902 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.23899	SlogP: 4.59602	Reactive groups: 0

Topological Properties
Globularity: 0.127177	Sterimol/B1: 2.02163	Sterimol/B2: 3.31286	Sterimol/B3: 4.90799
Sterimol/B4: 10.7139	Sterimol/L: 16.6663

Surface and Volume Properties
Accessible surface: 640.359	Positive charged surface: 417.091	Negative charged surface: 217.503	Volume: 354.25
Hydrophobic surface: 523.761	Hydrophilic surface: 116.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.