MMsINC Database Search


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MMsINC code: MMs02724530

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc(NC(=O)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C21H19N3O4/c1-27-16-10-6-14(7-11-16)20(25)23-18-4-3-5-19(22-18)24-21(26)15-8-12-17(28-2)13-9-15/h3-13H,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.118 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.79	SlogP: 3.6034	Reactive groups: 0

Topological Properties
Globularity: 0.00304907	Sterimol/B1: 2.3918	Sterimol/B2: 2.42248	Sterimol/B3: 3.30481
Sterimol/B4: 8.82668	Sterimol/L: 21.3832

Surface and Volume Properties
Accessible surface: 657.375	Positive charged surface: 436.198	Negative charged surface: 221.177	Volume: 355.5
Hydrophobic surface: 554.841	Hydrophilic surface: 102.534

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.