MMsINC Database Search


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MMsINC code: MMs03257855

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)N(CC(C)C)CC(C)C

InChI:

InChI=1/C20H28N2O3/c1-14(2)11-22(12-15(3)4)19(23)13-25-20(24)9-16-10-21-18-8-6-5-7-17(16)18/h5-8,10,14-15,21H,9,11-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9838 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.64606	SlogP: 3.39417	Reactive groups: 1

Topological Properties
Globularity: 0.0660582	Sterimol/B1: 2.25941	Sterimol/B2: 2.45769	Sterimol/B3: 4.87584
Sterimol/B4: 7.73746	Sterimol/L: 17.8035

Surface and Volume Properties
Accessible surface: 651.485	Positive charged surface: 422.377	Negative charged surface: 225.839	Volume: 354.375
Hydrophobic surface: 467.417	Hydrophilic surface: 184.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.