MMsINC Database Search


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MMsINC code: MMs00129671

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)CCc1ccccc1C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7244 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.07593	SlogP: 3.73011	Reactive groups: 0

Topological Properties
Globularity: 0.0725692	Sterimol/B1: 3.28598	Sterimol/B2: 4.45565	Sterimol/B3: 4.99636
Sterimol/B4: 5.26736	Sterimol/L: 17.8893

Surface and Volume Properties
Accessible surface: 610.205	Positive charged surface: 376.779	Negative charged surface: 233.426	Volume: 356.5
Hydrophobic surface: 525.036	Hydrophilic surface: 85.169

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.