MMsINC Database Search


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MMsINC code: MMs01429523

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC(=O)Nc1cc(OC)ccc1)c1ccc(cc1)C(=O)NCC(C)C

InChI:

InChI=1/C20H24N2O4/c1-14(2)12-21-20(24)15-7-9-17(10-8-15)26-13-19(23)22-16-5-4-6-18(11-16)25-3/h4-11,14H,12-13H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.62 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.35895	SlogP: 3.0985	Reactive groups: 0

Topological Properties
Globularity: 0.0141381	Sterimol/B1: 2.22918	Sterimol/B2: 2.51578	Sterimol/B3: 4.09746
Sterimol/B4: 6.91535	Sterimol/L: 22.5121

Surface and Volume Properties
Accessible surface: 676.119	Positive charged surface: 451.775	Negative charged surface: 224.344	Volume: 349.625
Hydrophobic surface: 529.443	Hydrophilic surface: 146.676

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.