MMsINC Database Search


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MMsINC code: MMs02180972

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(C)c1cc2c(cc1O)cncc2-c1ncc2cc(O)c(OC)cc2c1

InChI:

InChI=1/C20H16N2O4/c1-25-19-6-11-3-16(22-9-12(11)4-17(19)23)15-10-21-8-13-5-18(24)20(26-2)7-14(13)15/h3-10,23-24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.597 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -4.3964	SlogP: 3.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0595455	Sterimol/B1: 2.3151	Sterimol/B2: 3.79426	Sterimol/B3: 4.87921
Sterimol/B4: 7.14673	Sterimol/L: 16.2884

Surface and Volume Properties
Accessible surface: 573.188	Positive charged surface: 417.772	Negative charged surface: 131.333	Volume: 318.625
Hydrophobic surface: 433.649	Hydrophilic surface: 139.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.