MMsINC Database Search


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MMsINC code: MMs00787712

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)C(CC)C)ccc1

InChI:

InChI=1/C19H19N3O2/c1-3-13(2)17(23)20-16-11-7-10-15(12-16)19-22-21-18(24-19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5505 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -7.16578	SlogP: 4.3882	Reactive groups: 0

Topological Properties
Globularity: 0.0100714	Sterimol/B1: 2.47208	Sterimol/B2: 2.80868	Sterimol/B3: 2.95724
Sterimol/B4: 8.56667	Sterimol/L: 19.0614

Surface and Volume Properties
Accessible surface: 607.112	Positive charged surface: 347.921	Negative charged surface: 259.191	Volume: 316
Hydrophobic surface: 468.287	Hydrophilic surface: 138.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.