MMsINC Database Search


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MMsINC code: MMs01014445

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1cccc1-c1n(CC(=O)NCc2ccc(cc2)C)c(cc1)C(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-14-5-7-15(8-6-14)12-21-19(23)13-22-16(18-4-3-11-26-18)9-10-17(22)20(24)25-2/h3-11H,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4869 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.63378	SlogP: 3.69232	Reactive groups: 0

Topological Properties
Globularity: 0.043049	Sterimol/B1: 2.29805	Sterimol/B2: 4.04383	Sterimol/B3: 6.29414
Sterimol/B4: 6.98231	Sterimol/L: 16.5673

Surface and Volume Properties
Accessible surface: 642.73	Positive charged surface: 382.772	Negative charged surface: 259.958	Volume: 341.375
Hydrophobic surface: 566.965	Hydrophilic surface: 75.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.