MMsINC Database Search


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MMsINC code: MMs00996684

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccccc1C)-c1ccccc1C

InChI:

InChI=1/C19H19N3O2/c1-13-7-3-5-9-15(13)19-21-18(24-22-19)12-11-17(23)20-16-10-6-4-8-14(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)=100.094 kcal/mol

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

Topological Properties
Globularity: 0.0387058	Sterimol/B1: 2.3132	Sterimol/B2: 2.39532	Sterimol/B3: 4.77902
Sterimol/B4: 5.95088	Sterimol/L: 19.3891

Surface and Volume Properties
Accessible surface: 609.076	Positive charged surface: 362.924	Negative charged surface: 246.152	Volume: 315.25
Hydrophobic surface: 540.065	Hydrophilic surface: 69.011

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.