MMsINC Database Search


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MMsINC code: MMs03252076

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)C(C)(C)C)ccc1

InChI:

InChI=1/C19H19N3O2/c1-19(2,3)18(23)20-15-11-7-10-14(12-15)17-22-21-16(24-17)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1545 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.85233	SlogP: 4.3882	Reactive groups: 0

Topological Properties
Globularity: 0.0218921	Sterimol/B1: 2.13674	Sterimol/B2: 2.5515	Sterimol/B3: 4.18861
Sterimol/B4: 8.18133	Sterimol/L: 18.8493

Surface and Volume Properties
Accessible surface: 601.637	Positive charged surface: 340.83	Negative charged surface: 260.807	Volume: 317.375
Hydrophobic surface: 460.952	Hydrophilic surface: 140.685

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.