MMsINC Database Search


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MMsINC code: MMs01046905

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O1c2c(N(CC1CC)C(=O)Nc1ccc(OC)cc1OC)cc(cc2)C

InChI:

InChI=1/C20H24N2O4/c1-5-14-12-22(17-10-13(2)6-9-18(17)26-14)20(23)21-16-8-7-15(24-3)11-19(16)25-4/h6-11,14H,5,12H2,1-4H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.855 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.44894	SlogP: 4.22172	Reactive groups: 0

Topological Properties
Globularity: 0.021373	Sterimol/B1: 2.53362	Sterimol/B2: 2.75451	Sterimol/B3: 3.80736
Sterimol/B4: 10.255	Sterimol/L: 16.3419

Surface and Volume Properties
Accessible surface: 639.097	Positive charged surface: 472.72	Negative charged surface: 166.377	Volume: 346.625
Hydrophobic surface: 572.441	Hydrophilic surface: 66.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.