MMsINC Database Search


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MMsINC code: MMs01420595

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(C(=O)NC(=O)NCC)C)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-3-21-20(25)22-18(23)14(2)26-19(24)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17H,3H2,1-2H3,(H2,21,22,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.417 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.52606	SlogP: 2.5959	Reactive groups: 0

Topological Properties
Globularity: 0.0800069	Sterimol/B1: 3.7422	Sterimol/B2: 4.36639	Sterimol/B3: 4.76419
Sterimol/B4: 6.66755	Sterimol/L: 18.6983

Surface and Volume Properties
Accessible surface: 656.965	Positive charged surface: 407.302	Negative charged surface: 249.663	Volume: 346
Hydrophobic surface: 499.04	Hydrophilic surface: 157.925

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.