MMsINC Database Search


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MMsINC code: MMs00455256

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)NC(CC)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H24N2O3/c1-4-22(2,3)23-19(25)18(14-15-10-6-5-7-11-15)24-20(26)16-12-8-9-13-17(16)21(24)27/h5-13,18H,4,14H2,1-3H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5204 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.12007	SlogP: 3.19867	Reactive groups: 0

Topological Properties
Globularity: 0.0972027	Sterimol/B1: 3.59145	Sterimol/B2: 4.13244	Sterimol/B3: 5.64742
Sterimol/B4: 6.8244	Sterimol/L: 15.7239

Surface and Volume Properties
Accessible surface: 613.029	Positive charged surface: 357.884	Negative charged surface: 255.145	Volume: 359.625
Hydrophobic surface: 493.893	Hydrophilic surface: 119.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.