MMsINC Database Search


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MMsINC code: MMs00135919

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4801 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.48253	SlogP: 3.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0594473	Sterimol/B1: 2.90965	Sterimol/B2: 3.25485	Sterimol/B3: 4.81336
Sterimol/B4: 5.32127	Sterimol/L: 18.0594

Surface and Volume Properties
Accessible surface: 585.805	Positive charged surface: 370.113	Negative charged surface: 215.692	Volume: 315
Hydrophobic surface: 440.492	Hydrophilic surface: 145.313

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.