MMsINC Database Search


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MMsINC code: MMs02267635

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O(C)c1cc2CCc3c(n(C)c(COC(=O)NC(C)C)c3CO)-c2cc1

InChI:

InChI=1/C20H26N2O4/c1-12(2)21-20(24)26-11-18-17(10-23)16-7-5-13-9-14(25-4)6-8-15(13)19(16)22(18)3/h6,8-9,12,23H,5,7,10-11H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3103 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.50133	SlogP: 3.81814	Reactive groups: 0

Topological Properties
Globularity: 0.0555054	Sterimol/B1: 2.43001	Sterimol/B2: 3.63958	Sterimol/B3: 3.8666
Sterimol/B4: 7.87591	Sterimol/L: 19.2946

Surface and Volume Properties
Accessible surface: 651.482	Positive charged surface: 490.683	Negative charged surface: 160.799	Volume: 353.25
Hydrophobic surface: 474.069	Hydrophilic surface: 177.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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.