MMsINC Database Search


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MMsINC code: MMs00846629

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)Nc2ccc(cc2)C(C)C)c1C)CC

InChI:

InChI=1/C20H26N2O3/c1-7-25-20(24)18-13(4)17(14(5)22(18)6)19(23)21-16-10-8-15(9-11-16)12(2)3/h8-12H,7H2,1-6H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9461 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.53218	SlogP: 4.55354	Reactive groups: 0

Topological Properties
Globularity: 0.0330242	Sterimol/B1: 3.44836	Sterimol/B2: 3.61524	Sterimol/B3: 3.67803
Sterimol/B4: 5.63327	Sterimol/L: 20.2067

Surface and Volume Properties
Accessible surface: 644.795	Positive charged surface: 438.783	Negative charged surface: 206.011	Volume: 353.5
Hydrophobic surface: 506.843	Hydrophilic surface: 137.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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.