MMsINC Database Search


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MMsINC code: MMs00327863

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nnc(NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H19N3O2/c1-23-16-7-3-14(4-8-16)13-20-19-12-11-18(21-22-19)15-5-9-17(24-2)10-6-15/h3-12H,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.224 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.49112	SlogP: 4.0393	Reactive groups: 0

Topological Properties
Globularity: 0.0244534	Sterimol/B1: 2.64603	Sterimol/B2: 3.64229	Sterimol/B3: 3.83969
Sterimol/B4: 4.71107	Sterimol/L: 22.4365

Surface and Volume Properties
Accessible surface: 608.362	Positive charged surface: 394.665	Negative charged surface: 207.684	Volume: 319
Hydrophobic surface: 512.706	Hydrophilic surface: 95.656

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.