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MMsINC code: MMs00195923

Type: Ionized
Formula: C₂₁H₂₇N₂O₄-

SMILES:

O=C(Nc1cc(cc(NC(=O)C2CCCCC2)c1)C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C21H28N2O4/c24-19(14-7-3-1-4-8-14)22-17-11-16(21(26)27)12-18(13-17)23-20(25)15-9-5-2-6-10-15/h11-15H,1-10H2,(H,22,24)(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3464 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -5.72795	SlogP: 3.0877	Reactive groups: 0

Topological Properties
Globularity: 0.0344925	Sterimol/B1: 3.42445	Sterimol/B2: 3.62968	Sterimol/B3: 4.62406
Sterimol/B4: 7.02221	Sterimol/L: 19.0681

Surface and Volume Properties
Accessible surface: 672.79	Positive charged surface: 455.054	Negative charged surface: 217.736	Volume: 362.875
Hydrophobic surface: 513.366	Hydrophilic surface: 159.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00195922
ASINEX-ZINC00857570