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MMsINC code: MMs01348982

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C(N(C)C)Cc1ccccc1)CC

InChI:

InChI=1/C20H26N2O3/c1-6-25-20(24)17-13(2)18(21-14(17)3)19(23)16(22(4)5)12-15-10-8-7-9-11-15/h7-11,16,21H,6,12H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.377 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.19599	SlogP: 3.16381	Reactive groups: 0

Topological Properties
Globularity: 0.136019	Sterimol/B1: 4.18589	Sterimol/B2: 4.53372	Sterimol/B3: 4.77171
Sterimol/B4: 6.48172	Sterimol/L: 16.1362

Surface and Volume Properties
Accessible surface: 620.644	Positive charged surface: 424.085	Negative charged surface: 196.559	Volume: 350.125
Hydrophobic surface: 542.003	Hydrophilic surface: 78.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01348981
ENAMINE-ZINC03282815