MMsINC Database Search


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MMsINC code: MMs00179680

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1O)C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C19H19N3O2/c1-11-5-4-6-14-15-9-12(2)21-22(15)19(20-18(11)14)13-7-8-17(24-3)16(23)10-13/h4-10,19-20,23H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.819 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.86633	SlogP: 3.94904	Reactive groups: 0

Topological Properties
Globularity: 0.10859	Sterimol/B1: 2.0999	Sterimol/B2: 3.74608	Sterimol/B3: 4.04379
Sterimol/B4: 10.2701	Sterimol/L: 15.8913

Surface and Volume Properties
Accessible surface: 579.276	Positive charged surface: 384.904	Negative charged surface: 194.372	Volume: 311.875
Hydrophobic surface: 501.281	Hydrophilic surface: 77.995

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.