MMsINC Database Search


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MMsINC code: MMs00798459

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CC(C)C)C(=O)c2c1cc(cc2)C(=O)NCc1ncccc1

InChI:

InChI=1/C19H19N3O3/c1-12(2)11-22-18(24)15-7-6-13(9-16(15)19(22)25)17(23)21-10-14-5-3-4-8-20-14/h3-9,12H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4743 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.47429	SlogP: 2.53	Reactive groups: 0

Topological Properties
Globularity: 0.0327905	Sterimol/B1: 3.21123	Sterimol/B2: 3.73582	Sterimol/B3: 3.84143
Sterimol/B4: 4.21388	Sterimol/L: 19.3136

Surface and Volume Properties
Accessible surface: 609.959	Positive charged surface: 380.269	Negative charged surface: 229.689	Volume: 321.125
Hydrophobic surface: 441.479	Hydrophilic surface: 168.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.