MMsINC Database Search


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MMsINC code: MMs01942490

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1cncnc1-c1ccc(OC)cc1O

InChI:

InChI=1/C19H18N2O4/c1-23-13-5-6-14(16(22)9-13)19-15(10-20-11-21-19)12-4-7-17(24-2)18(8-12)25-3/h4-11,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.157 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.89849	SlogP: 3.542	Reactive groups: 0

Topological Properties
Globularity: 0.237961	Sterimol/B1: 2.58446	Sterimol/B2: 2.69079	Sterimol/B3: 5.68303
Sterimol/B4: 10.4282	Sterimol/L: 12.7559

Surface and Volume Properties
Accessible surface: 569.653	Positive charged surface: 450.046	Negative charged surface: 114.888	Volume: 318.5
Hydrophobic surface: 443.984	Hydrophilic surface: 125.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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.