MMsINC Database Search


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MMsINC code: MMs00097267

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)c2cc(nc3c2cccc3)CC(C)C)cc1

InChI:

InChI=1/C22H24N2O2/c1-4-26-18-11-9-16(10-12-18)24-22(25)20-14-17(13-15(2)3)23-21-8-6-5-7-19(20)21/h5-12,14-15H,4,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.933 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.8666	SlogP: 5.08427	Reactive groups: 0

Topological Properties
Globularity: 0.0441436	Sterimol/B1: 3.41411	Sterimol/B2: 4.3302	Sterimol/B3: 4.76848
Sterimol/B4: 7.25661	Sterimol/L: 18.8165

Surface and Volume Properties
Accessible surface: 657.388	Positive charged surface: 418.493	Negative charged surface: 233.59	Volume: 355.25
Hydrophobic surface: 548.002	Hydrophilic surface: 109.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.