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MMsINC code: MMs03212098

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C(c1c2c(n(CC)c1C)cccc2)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C18H16N2O3/c1-3-20-11(2)15(12-7-4-5-9-14(12)20)17(21)16-13(18(22)23)8-6-10-19-16/h4-10H,3H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1871 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -3.40683	SlogP: 2.22552	Reactive groups: 0

Topological Properties
Globularity: 0.126256	Sterimol/B1: 3.89495	Sterimol/B2: 4.22791	Sterimol/B3: 4.98479
Sterimol/B4: 6.38434	Sterimol/L: 14.3896

Surface and Volume Properties
Accessible surface: 521.991	Positive charged surface: 290.274	Negative charged surface: 228.285	Volume: 292.625
Hydrophobic surface: 388.067	Hydrophilic surface: 133.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03212097
PUBCHEM-ZINC05140355