MMsINC Database Search


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MMsINC code: MMs00127773

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1cc(O)ccc1C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C19H19N3O2/c1-11-4-7-16-15(8-11)17-9-12(2)21-22(17)19(20-16)14-6-5-13(23)10-18(14)24-3/h4-10,19-20,23H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.071 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.17978	SlogP: 3.94904	Reactive groups: 0

Topological Properties
Globularity: 0.138863	Sterimol/B1: 2.92172	Sterimol/B2: 5.13961	Sterimol/B3: 5.18576
Sterimol/B4: 7.23973	Sterimol/L: 14.4259

Surface and Volume Properties
Accessible surface: 569.02	Positive charged surface: 381.962	Negative charged surface: 187.058	Volume: 311.5
Hydrophobic surface: 478.433	Hydrophilic surface: 90.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.