MMsINC Database Search


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MMsINC code: MMs03111653

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C20H26N2O3/c23-19(22-16-7-3-1-2-4-8-16)14-25-20(24)12-11-15-13-21-18-10-6-5-9-17(15)18/h5-6,9-10,13,16,21H,1-4,7-8,11-12,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5903 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.15883	SlogP: 3.48267	Reactive groups: 1

Topological Properties
Globularity: 0.0509411	Sterimol/B1: 2.50355	Sterimol/B2: 3.75866	Sterimol/B3: 4.22721
Sterimol/B4: 6.93806	Sterimol/L: 20.1567

Surface and Volume Properties
Accessible surface: 648.982	Positive charged surface: 438.075	Negative charged surface: 206.187	Volume: 344.625
Hydrophobic surface: 517.764	Hydrophilic surface: 131.218

Pharmacophoric Properties
Hydrogen bond donors: 2	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.