MMsINC Database Search


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MMsINC code: MMs02799366

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cnc(NC(=O)c2ccc(OC)cc2)cc1C

InChI:

InChI=1/C22H21N3O4/c1-14-12-20(25-22(27)16-6-10-18(29-3)11-7-16)23-13-19(14)24-21(26)15-4-8-17(28-2)9-5-15/h4-13H,1-3H3,(H,24,26)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.391 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.63921	SlogP: 3.91182	Reactive groups: 0

Topological Properties
Globularity: 0.00882591	Sterimol/B1: 2.12652	Sterimol/B2: 2.28145	Sterimol/B3: 3.78348
Sterimol/B4: 7.3718	Sterimol/L: 24.4313

Surface and Volume Properties
Accessible surface: 687.609	Positive charged surface: 457.261	Negative charged surface: 230.348	Volume: 369.625
Hydrophobic surface: 580.787	Hydrophilic surface: 106.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.