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MMsINC code: MMs02167271

Type: Ionized
Formula: C₂₁H₂₀N₃O₄-

SMILES:

o1nc(-c2ccccc2)c(NC(=O)N(Cc2ccccc2)CCC(=O)[O-])c1C

InChI:

InChI=1/C21H21N3O4/c1-15-19(20(23-28-15)17-10-6-3-7-11-17)22-21(27)24(13-12-18(25)26)14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,22,27)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0384 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -4.58323	SlogP: 3.09052	Reactive groups: 0

Topological Properties
Globularity: 0.151087	Sterimol/B1: 2.51318	Sterimol/B2: 3.01805	Sterimol/B3: 5.34067
Sterimol/B4: 10.0351	Sterimol/L: 14.9899

Surface and Volume Properties
Accessible surface: 614.286	Positive charged surface: 325.198	Negative charged surface: 289.088	Volume: 362
Hydrophobic surface: 490.71	Hydrophilic surface: 123.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02167270
MAYBRIDGE-ZINC04325214