MMsINC Database Search


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MMsINC code: MMs01669531

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(=O)N(CC)CC)c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C20H24N2O3/c1-4-22(5-2)19(23)14-25-18-11-9-17(10-12-18)21-20(24)16-8-6-7-15(3)13-16/h6-13H,4-5,14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0492 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.60017	SlogP: 3.49452	Reactive groups: 0

Topological Properties
Globularity: 0.0181408	Sterimol/B1: 2.32002	Sterimol/B2: 3.93052	Sterimol/B3: 4.48255
Sterimol/B4: 5.52063	Sterimol/L: 20.5747

Surface and Volume Properties
Accessible surface: 647.125	Positive charged surface: 400.249	Negative charged surface: 246.876	Volume: 347.625
Hydrophobic surface: 527.972	Hydrophilic surface: 119.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.