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MMsINC code: MMs00480751

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1C2C3C(C(C(C3)C2)C(=O)N2CCN(CC2)c2ccccc2)C1=O

InChI:

InChI=1/C19H22N2O3/c22-18(16-12-10-14-15(11-12)24-19(23)17(14)16)21-8-6-20(7-9-21)13-4-2-1-3-5-13/h1-5,12,14-17H,6-11H2/t12-,14+,15-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.671 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.45156	SlogP: 1.5328	Reactive groups: 0

Topological Properties
Globularity: 0.0717401	Sterimol/B1: 3.34097	Sterimol/B2: 3.49932	Sterimol/B3: 4.49797
Sterimol/B4: 4.50355	Sterimol/L: 16.2248

Surface and Volume Properties
Accessible surface: 519.836	Positive charged surface: 371.508	Negative charged surface: 148.328	Volume: 307.5
Hydrophobic surface: 442.59	Hydrophilic surface: 77.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.