MMsINC Database Search


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MMsINC code: MMs00593752

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(OC(C)C)nc(c1)-c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-14(2)24-20-21-18(15-7-5-4-6-8-15)13-19(22-20)16-9-11-17(23-3)12-10-16/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3508 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -6.43502	SlogP: 4.6064	Reactive groups: 0

Topological Properties
Globularity: 0.0256968	Sterimol/B1: 2.41876	Sterimol/B2: 2.50682	Sterimol/B3: 4.19444
Sterimol/B4: 10.6437	Sterimol/L: 16.3999

Surface and Volume Properties
Accessible surface: 612.003	Positive charged surface: 371.367	Negative charged surface: 228.2	Volume: 324.875
Hydrophobic surface: 516.429	Hydrophilic surface: 95.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.