MMsINC Database Search


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MMsINC code: MMs00173345

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C(=O)C)cc1

InChI:

InChI=1/C20H20N2O3/c1-3-25-16-10-8-15(9-11-16)21-20(24)13-22-12-18(14(2)23)17-6-4-5-7-19(17)22/h4-12H,3,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8322 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.25508	SlogP: 4.1477	Reactive groups: 0

Topological Properties
Globularity: 0.0774689	Sterimol/B1: 2.52718	Sterimol/B2: 4.93874	Sterimol/B3: 5.50031
Sterimol/B4: 6.13493	Sterimol/L: 18.1892

Surface and Volume Properties
Accessible surface: 626.328	Positive charged surface: 380.243	Negative charged surface: 240.39	Volume: 330.875
Hydrophobic surface: 512.75	Hydrophilic surface: 113.578

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.