MMsINC Database Search


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MMsINC code: MMs01207254

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1n(Cc2cc(OC)ccc2)c(cc1C)C

InChI:

InChI=1/C19H24N2O3/c1-14-11-15(2)21(13-16-5-4-6-17(12-16)23-3)18(14)19(22)20-7-9-24-10-8-20/h4-6,11-12H,7-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0848 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -2.49879	SlogP: 2.90064	Reactive groups: 0

Topological Properties
Globularity: 0.123487	Sterimol/B1: 2.20191	Sterimol/B2: 3.5405	Sterimol/B3: 6.0039
Sterimol/B4: 6.54762	Sterimol/L: 15.959

Surface and Volume Properties
Accessible surface: 575.104	Positive charged surface: 416.652	Negative charged surface: 158.453	Volume: 332
Hydrophobic surface: 525.003	Hydrophilic surface: 50.101

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.