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MMsINC code: MMs01348959

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)c1c(C(=O)C(N(C)C)Cc2ccccc2)c([nH]c1C)C)CC

InChI:

InChI=1/C20H26N2O3/c1-6-25-20(24)18-14(3)21-13(2)17(18)19(23)16(22(4)5)12-15-10-8-7-9-11-15/h7-11,16,21H,6,12H2,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.411 kcal/mol

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

Topological Properties
Globularity: 0.171132	Sterimol/B1: 2.30214	Sterimol/B2: 3.59959	Sterimol/B3: 5.96918
Sterimol/B4: 8.45113	Sterimol/L: 15.601

Surface and Volume Properties
Accessible surface: 620.321	Positive charged surface: 417.322	Negative charged surface: 202.999	Volume: 346.75
Hydrophobic surface: 524.308	Hydrophilic surface: 96.013

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:

MMs01348958
ENAMINE-ZINC03282791