MMsINC Database Search


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MMsINC code: MMs01419367

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C20H22N2O4/c1-13(23)15-8-10-17(11-9-15)21-19(24)14(2)26-20(25)16-6-5-7-18(12-16)22(3)4/h5-12,14H,1-4H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.628 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.32993	SlogP: 3.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0338015	Sterimol/B1: 2.17374	Sterimol/B2: 2.73056	Sterimol/B3: 5.06404
Sterimol/B4: 7.52573	Sterimol/L: 20.6157

Surface and Volume Properties
Accessible surface: 647.275	Positive charged surface: 420.446	Negative charged surface: 226.829	Volume: 346.5
Hydrophobic surface: 517.52	Hydrophilic surface: 129.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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.