MMsINC Database Search


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MMsINC code: MMs00586623

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CC)c1ccc(Nc2cc(nc3c2cc(cc3)C(OC)=O)C)cc1

InChI:

InChI=1/C20H20N2O3/c1-4-25-16-8-6-15(7-9-16)22-19-11-13(2)21-18-10-5-14(12-17(18)19)20(23)24-3/h5-12H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.621 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.66645	SlogP: 4.47212	Reactive groups: 0

Topological Properties
Globularity: 0.0258991	Sterimol/B1: 2.64054	Sterimol/B2: 3.50237	Sterimol/B3: 3.78104
Sterimol/B4: 7.29131	Sterimol/L: 19.581

Surface and Volume Properties
Accessible surface: 623.432	Positive charged surface: 415.682	Negative charged surface: 202.883	Volume: 327.625
Hydrophobic surface: 523.966	Hydrophilic surface: 99.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.