MMsINC Database Search


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MMsINC code: MMs00594745

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

o1cccc1C(O)C(O)(c1ccccc1)c1nc2c(n1C)cccc2

InChI:

InChI=1/C20H18N2O3/c1-22-16-11-6-5-10-15(16)21-19(22)20(24,14-8-3-2-4-9-14)18(23)17-12-7-13-25-17/h2-13,18,23-24H,1H3/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.907 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.38626	SlogP: 3.902	Reactive groups: 0

Topological Properties
Globularity: 0.192667	Sterimol/B1: 2.59537	Sterimol/B2: 2.70612	Sterimol/B3: 5.7887
Sterimol/B4: 7.26076	Sterimol/L: 15.2518

Surface and Volume Properties
Accessible surface: 549.881	Positive charged surface: 316.329	Negative charged surface: 233.552	Volume: 320.625
Hydrophobic surface: 488.103	Hydrophilic surface: 61.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.