MMsINC Database Search


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MMsINC code: MMs00874838

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1)C)-c1ccccc1C

InChI:

InChI=1/C19H19N3O2/c1-13-6-5-8-15(12-13)20-17(23)10-11-18-21-19(22-24-18)16-9-4-3-7-14(16)2/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)=95.2955 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.04495	SlogP: 3.92471	Reactive groups: 0

Topological Properties
Globularity: 0.033722	Sterimol/B1: 2.45906	Sterimol/B2: 3.10248	Sterimol/B3: 4.78375
Sterimol/B4: 5.58499	Sterimol/L: 20.0295

Surface and Volume Properties
Accessible surface: 605.279	Positive charged surface: 370.146	Negative charged surface: 235.133	Volume: 316.25
Hydrophobic surface: 526.505	Hydrophilic surface: 78.774

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.