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PUBCHEM-ZINC05763435

MMsINC code: MMs03376788

Type: Ionized
Formula: C₂₃H₂₃N₂O₄-

SMILES:

O=C1N2C(Cc3c(C2)cccc3)C(=O)N(C(CCc2ccccc2)C(=O)[O-])C1C

InChI:

InChI=1/C23H24N2O4/c1-15-21(26)24-14-18-10-6-5-9-17(18)13-20(24)22(27)25(15)19(23(28)29)12-11-16-7-3-2-4-8-16/h2-10,15,19-20H,11-14H2,1H3,(H,28,29)/p-1/t15-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.883 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -4.43895	SlogP: 1.18824	Reactive groups: 0

Topological Properties
Globularity: 0.095347	Sterimol/B1: 2.32091	Sterimol/B2: 4.40118	Sterimol/B3: 6.39491
Sterimol/B4: 7.02729	Sterimol/L: 17.183

Surface and Volume Properties
Accessible surface: 630.484	Positive charged surface: 343.112	Negative charged surface: 287.372	Volume: 376.75
Hydrophobic surface: 481.314	Hydrophilic surface: 149.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs03376787
PUBCHEM-ZINC05763435