MMsINC Database Search


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MMsINC code: MMs02353865

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O(CC)C(=O)NCC(CCN(C)C)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H28N2O2/c1-5-24-19(23)21-15-20(2,13-14-22(3)4)18-12-8-10-16-9-6-7-11-17(16)18/h6-12H,5,13-15H2,1-4H3,(H,21,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.359 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.05038	SlogP: 3.7953	Reactive groups: 0

Topological Properties
Globularity: 0.165195	Sterimol/B1: 3.50356	Sterimol/B2: 4.02478	Sterimol/B3: 5.45902
Sterimol/B4: 7.08133	Sterimol/L: 17.0737

Surface and Volume Properties
Accessible surface: 610.353	Positive charged surface: 432.689	Negative charged surface: 170.621	Volume: 344.375
Hydrophobic surface: 521.931	Hydrophilic surface: 88.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02353866
NCID-ZINC01731012