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MMsINC code: MMs01990318

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(CC(=O)N1CCN(CC1)c1cc(ccc1)C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H22N2O4/c26-22(16-29-21-9-8-17-4-1-2-5-18(17)15-21)25-12-10-24(11-13-25)20-7-3-6-19(14-20)23(27)28/h1-9,14-15H,10-13,16H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.874 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.21971	SlogP: 3.2656	Reactive groups: 0

Topological Properties
Globularity: 0.0292115	Sterimol/B1: 3.2148	Sterimol/B2: 3.6362	Sterimol/B3: 4.3229
Sterimol/B4: 6.53818	Sterimol/L: 20.8384

Surface and Volume Properties
Accessible surface: 675.914	Positive charged surface: 404.725	Negative charged surface: 260.118	Volume: 370.5
Hydrophobic surface: 523.329	Hydrophilic surface: 152.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01990319
IFLAB-ZINC02457206