MMsINC Database Search


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MMsINC code: MMs00117326

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C20H22N2O3/c1-16-6-5-9-18(14-16)25-15-19(23)21-10-12-22(13-11-21)20(24)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.256 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.95908	SlogP: 2.35842	Reactive groups: 0

Topological Properties
Globularity: 0.0298877	Sterimol/B1: 2.97493	Sterimol/B2: 3.39836	Sterimol/B3: 4.99048
Sterimol/B4: 5.46988	Sterimol/L: 18.6655

Surface and Volume Properties
Accessible surface: 619.595	Positive charged surface: 389.274	Negative charged surface: 230.322	Volume: 332.75
Hydrophobic surface: 545.471	Hydrophilic surface: 74.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.