MMsINC Database Search


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MMsINC code: MMs00489141

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C19H22N2O3/c1-13-9-10-17(11-14(13)2)21-18(22)15(3)20-19(23)24-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,23)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4196 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.87931	SlogP: 3.82324	Reactive groups: 0

Topological Properties
Globularity: 0.0289898	Sterimol/B1: 2.37796	Sterimol/B2: 3.54542	Sterimol/B3: 3.61006
Sterimol/B4: 6.9603	Sterimol/L: 19.6922

Surface and Volume Properties
Accessible surface: 633.703	Positive charged surface: 383.341	Negative charged surface: 250.362	Volume: 326.75
Hydrophobic surface: 519.543	Hydrophilic surface: 114.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.