MMsINC Database Search


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MMsINC code: MMs01610946

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CC(=O)NCC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C20H24N2O4/c1-13-6-5-7-14(2)20(13)22-19(24)12-21-18(23)11-15-8-9-16(25-3)17(10-15)26-4/h5-10H,11-12H2,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.617 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.01061	SlogP: 2.61801	Reactive groups: 0

Topological Properties
Globularity: 0.0420092	Sterimol/B1: 2.39312	Sterimol/B2: 3.1787	Sterimol/B3: 4.21827
Sterimol/B4: 7.89192	Sterimol/L: 20.4221

Surface and Volume Properties
Accessible surface: 659.859	Positive charged surface: 479.318	Negative charged surface: 180.541	Volume: 351.125
Hydrophobic surface: 566.581	Hydrophilic surface: 93.278

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.