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MMsINC code: MMs02167270

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9398 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.32278	SlogP: 4.42522	Reactive groups: 0

Topological Properties
Globularity: 0.0583335	Sterimol/B1: 2.39446	Sterimol/B2: 3.14725	Sterimol/B3: 3.97398
Sterimol/B4: 10.1687	Sterimol/L: 16.6722

Surface and Volume Properties
Accessible surface: 607.201	Positive charged surface: 335.164	Negative charged surface: 272.037	Volume: 362.75
Hydrophobic surface: 464.214	Hydrophilic surface: 142.987

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02167271
MAYBRIDGE-ZINC04325214