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MMsINC code: MMs03252911

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H20N2O3/c25-21(18-13-24-20-10-4-2-8-17(18)20)14-27-22(26)11-5-6-15-12-23-19-9-3-1-7-16(15)19/h1-4,7-10,12-13,23-24H,5-6,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.425 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.59082	SlogP: 4.39797	Reactive groups: 1

Topological Properties
Globularity: 0.0377739	Sterimol/B1: 2.37042	Sterimol/B2: 2.39429	Sterimol/B3: 5.34479
Sterimol/B4: 5.84385	Sterimol/L: 21.6529

Surface and Volume Properties
Accessible surface: 663.453	Positive charged surface: 381.262	Negative charged surface: 271.514	Volume: 349
Hydrophobic surface: 498.342	Hydrophilic surface: 165.111

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.