MMsINC Database Search


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MMsINC code: MMs00179945

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cn1cc(c2c1cccc2)C(=O)C1CC1

InChI:

InChI=1/C22H22N2O4/c1-27-15-9-10-20(28-2)18(11-15)23-21(25)13-24-12-17(22(26)14-7-8-14)16-5-3-4-6-19(16)24/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.443 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.27975	SlogP: 4.1563	Reactive groups: 0

Topological Properties
Globularity: 0.124916	Sterimol/B1: 2.34507	Sterimol/B2: 2.57122	Sterimol/B3: 6.09121
Sterimol/B4: 9.50091	Sterimol/L: 16.6029

Surface and Volume Properties
Accessible surface: 674.836	Positive charged surface: 450.964	Negative charged surface: 218.191	Volume: 367.375
Hydrophobic surface: 549.122	Hydrophilic surface: 125.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.