MMsINC Database Search


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MMsINC code: MMs00586627

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccc(Nc2cc(nc3c2cc(cc3)C(OCC)=O)C)cc1

InChI:

InChI=1/C20H20N2O3/c1-4-25-20(23)14-5-10-18-17(12-14)19(11-13(2)21-18)22-15-6-8-16(24-3)9-7-15/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)=110.61 kcal/mol

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

Topological Properties
Globularity: 0.0254691	Sterimol/B1: 2.96654	Sterimol/B2: 3.54637	Sterimol/B3: 3.59917
Sterimol/B4: 7.41792	Sterimol/L: 19.7439

Surface and Volume Properties
Accessible surface: 627.839	Positive charged surface: 417.589	Negative charged surface: 205.152	Volume: 328.25
Hydrophobic surface: 526.565	Hydrophilic surface: 101.274

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.