MMsINC Database Search


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MMsINC code: MMs00607836

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cccc(NC(=O)CC(C)C)c1C)cccc2

InChI:

InChI=1/C19H20N2O2/c1-12(2)11-18(22)20-15-9-6-7-14(13(15)3)19-21-16-8-4-5-10-17(16)23-19/h4-10,12H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6882 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -6.30268	SlogP: 4.78782	Reactive groups: 0

Topological Properties
Globularity: 0.029034	Sterimol/B1: 2.34851	Sterimol/B2: 2.87807	Sterimol/B3: 3.70777
Sterimol/B4: 6.74993	Sterimol/L: 18.6472

Surface and Volume Properties
Accessible surface: 576.068	Positive charged surface: 360.62	Negative charged surface: 215.448	Volume: 309
Hydrophobic surface: 475.091	Hydrophilic surface: 100.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.