MMsINC Database Search


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MMsINC code: MMs00641251

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O1CCOc2c1cc(Nc1c3c(ncc1C(OCC)=O)cccc3)cc2

InChI:

InChI=1/C20H18N2O4/c1-2-24-20(23)15-12-21-16-6-4-3-5-14(16)19(15)22-13-7-8-17-18(11-13)26-10-9-25-17/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.913 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.55228	SlogP: 3.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0969596	Sterimol/B1: 2.54729	Sterimol/B2: 3.91133	Sterimol/B3: 3.98993
Sterimol/B4: 12.0106	Sterimol/L: 14.3733

Surface and Volume Properties
Accessible surface: 599.067	Positive charged surface: 426.302	Negative charged surface: 170.541	Volume: 327.75
Hydrophobic surface: 498.08	Hydrophilic surface: 100.987

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.