MMsINC Database Search


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MMsINC code: MMs00996779

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5802 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.7315	SlogP: 3.92471	Reactive groups: 0

Topological Properties
Globularity: 0.0415942	Sterimol/B1: 2.1026	Sterimol/B2: 3.79994	Sterimol/B3: 4.04033
Sterimol/B4: 7.68555	Sterimol/L: 19.3667

Surface and Volume Properties
Accessible surface: 613.334	Positive charged surface: 364.404	Negative charged surface: 248.93	Volume: 318.5
Hydrophobic surface: 532.831	Hydrophilic surface: 80.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.