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MMsINC code: MMs00902083

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

OC(=O)c1cc(NCc2ccc(cc2)CNc2cc(ccc2)C(O)=O)ccc1

InChI:

InChI=1/C22H20N2O4/c25-21(26)17-3-1-5-19(11-17)23-13-15-7-9-16(10-8-15)14-24-20-6-2-4-18(12-20)22(27)28/h1-12,23-24H,13-14H2,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6322 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.4524	SlogP: 4.84	Reactive groups: 0

Topological Properties
Globularity: 0.0166677	Sterimol/B1: 2.52855	Sterimol/B2: 3.61689	Sterimol/B3: 3.61881
Sterimol/B4: 6.34834	Sterimol/L: 23.0689

Surface and Volume Properties
Accessible surface: 680.875	Positive charged surface: 390.561	Negative charged surface: 290.314	Volume: 359
Hydrophobic surface: 452.471	Hydrophilic surface: 228.404

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00902084
CHEMDIV-ZINC03013781