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MMsINC code: MMs01749021

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)Nc1ccc(cc1)C(C)C)Cc1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-13(2)15-8-10-16(11-9-15)20-19(24)21-17(18(22)23)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,22,23)(H2,20,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6514 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.75776	SlogP: 3.62737	Reactive groups: 0

Topological Properties
Globularity: 0.0689451	Sterimol/B1: 2.77209	Sterimol/B2: 4.55404	Sterimol/B3: 5.7834
Sterimol/B4: 6.00213	Sterimol/L: 16.1779

Surface and Volume Properties
Accessible surface: 606.75	Positive charged surface: 369.399	Negative charged surface: 237.35	Volume: 325
Hydrophobic surface: 437.849	Hydrophilic surface: 168.901

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs01749022
IBS-ZINC00534743