MMsINC Database Search


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MMsINC code: MMs01278848

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(-n3nc(cc3C)C)cc2)ccc1OC

InChI:

InChI=1/C20H21N3O3/c1-13-11-14(2)23(22-13)17-8-5-15(6-9-17)20(24)21-16-7-10-18(25-3)19(12-16)26-4/h5-12H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.998 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.23632	SlogP: 3.75864	Reactive groups: 0

Topological Properties
Globularity: 0.0416838	Sterimol/B1: 2.5329	Sterimol/B2: 3.9657	Sterimol/B3: 5.37649
Sterimol/B4: 5.77972	Sterimol/L: 20.3913

Surface and Volume Properties
Accessible surface: 638.336	Positive charged surface: 426.621	Negative charged surface: 211.715	Volume: 342.875
Hydrophobic surface: 565.565	Hydrophilic surface: 72.771

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.