MMsINC Database Search


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MMsINC code: MMs01956649

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(cc1)C)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3249 kcal/mol

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

Topological Properties
Globularity: 0.0273021	Sterimol/B1: 3.23419	Sterimol/B2: 3.61733	Sterimol/B3: 4.26194
Sterimol/B4: 4.50968	Sterimol/L: 20.3186

Surface and Volume Properties
Accessible surface: 613.32	Positive charged surface: 372.324	Negative charged surface: 240.995	Volume: 315.25
Hydrophobic surface: 534.688	Hydrophilic surface: 78.632

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.