MMsINC Database Search


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MMsINC code: MMs00830660

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2NC2CCCCC2)cc1

InChI:

InChI=1/C20H26N2O3/c1-3-24-15-10-11-18-16(12-15)19(22-14-8-6-5-7-9-14)17(13-21-18)20(23)25-4-2/h10-14H,3-9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.39 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.32755	SlogP: 4.5548	Reactive groups: 0

Topological Properties
Globularity: 0.057758	Sterimol/B1: 2.67365	Sterimol/B2: 4.19395	Sterimol/B3: 5.45163
Sterimol/B4: 6.54639	Sterimol/L: 18.0194

Surface and Volume Properties
Accessible surface: 625.184	Positive charged surface: 469.565	Negative charged surface: 151.783	Volume: 343.875
Hydrophobic surface: 517.723	Hydrophilic surface: 107.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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.