MMsINC Database Search


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MMsINC code: MMs01454941

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NCC1CCCCC1

InChI:

InChI=1/C20H26N2O3/c23-19(22-12-15-6-2-1-3-7-15)14-25-20(24)11-10-16-13-21-18-9-5-4-8-17(16)18/h4-5,8-9,13,15,21H,1-3,6-7,10-12,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8309 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.34684	SlogP: 3.34017	Reactive groups: 1

Topological Properties
Globularity: 0.0307933	Sterimol/B1: 2.54962	Sterimol/B2: 3.33976	Sterimol/B3: 3.75879
Sterimol/B4: 7.00829	Sterimol/L: 21.4052

Surface and Volume Properties
Accessible surface: 663.239	Positive charged surface: 456.296	Negative charged surface: 202.223	Volume: 341.75
Hydrophobic surface: 529.11	Hydrophilic surface: 134.129

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.