MMsINC Database Search


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MMsINC code: MMs00547782

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O1C2(CCCCC2)C(O)(N(CCc2c3cc(OC)ccc3[nH]c2)C1=O)C

InChI:

InChI=1/C20H26N2O4/c1-19(24)20(9-4-3-5-10-20)26-18(23)22(19)11-8-14-13-21-17-7-6-15(25-2)12-16(14)17/h6-7,12-13,21,24H,3-5,8-11H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5766 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.7042	SlogP: 3.58257	Reactive groups: 0

Topological Properties
Globularity: 0.056817	Sterimol/B1: 2.8671	Sterimol/B2: 4.67848	Sterimol/B3: 4.83336
Sterimol/B4: 6.40056	Sterimol/L: 16.8626

Surface and Volume Properties
Accessible surface: 603.13	Positive charged surface: 419.926	Negative charged surface: 178.353	Volume: 346.375
Hydrophobic surface: 455.4	Hydrophilic surface: 147.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.