MMsINC Database Search


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MMsINC code: MMs01662743

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C20H20N2O3/c1-13-7-8-14(2)18(9-13)22-19(23)12-25-20(24)10-15-11-21-17-6-4-3-5-16(15)17/h3-9,11,21H,10,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1972 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.7488	SlogP: 3.50911	Reactive groups: 1

Topological Properties
Globularity: 0.0551336	Sterimol/B1: 2.07112	Sterimol/B2: 3.87916	Sterimol/B3: 4.69234
Sterimol/B4: 7.6622	Sterimol/L: 18.8785

Surface and Volume Properties
Accessible surface: 630.97	Positive charged surface: 386.645	Negative charged surface: 240.385	Volume: 329.5
Hydrophobic surface: 516.614	Hydrophilic surface: 114.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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.