MMsINC Database Search


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MMsINC code: MMs00474538

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C19H22N2O3/c1-13-9-10-16(11-14(13)2)20-19(23)21-17(18(22)24-3)12-15-7-5-4-6-8-15/h4-11,17H,12H2,1-3H3,(H2,20,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5231 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.61357	SlogP: 3.20921	Reactive groups: 0

Topological Properties
Globularity: 0.107171	Sterimol/B1: 2.6574	Sterimol/B2: 5.04581	Sterimol/B3: 6.07836
Sterimol/B4: 6.89954	Sterimol/L: 14.5354

Surface and Volume Properties
Accessible surface: 622.846	Positive charged surface: 398.428	Negative charged surface: 224.419	Volume: 325
Hydrophobic surface: 547.221	Hydrophilic surface: 75.625

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.