MMsINC Database Search


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MMsINC code: MMs01465044

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1cc(ccc1C)C)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)12-18(20-15(3)22)16-7-5-4-6-8-16/h4-11,18H,12H2,1-3H3,(H,20,22)(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1849 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.05111	SlogP: 3.60494	Reactive groups: 0

Topological Properties
Globularity: 0.0549624	Sterimol/B1: 3.41263	Sterimol/B2: 3.61964	Sterimol/B3: 3.76521
Sterimol/B4: 7.70999	Sterimol/L: 16.3228

Surface and Volume Properties
Accessible surface: 590.234	Positive charged surface: 357.184	Negative charged surface: 233.05	Volume: 318.5
Hydrophobic surface: 527.105	Hydrophilic surface: 63.129

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.