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MMsINC code: MMs01082683

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C(=O)CCC(OCc1ccccc1)=O)c1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C21H22N2O4/c22-11-10-16-13-23-19-7-6-17(12-18(16)19)27-21(25)9-8-20(24)26-14-15-4-2-1-3-5-15/h1-7,12-13,23H,8-11,14,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5846 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.68724	SlogP: 3.36447	Reactive groups: 1

Topological Properties
Globularity: 0.0409242	Sterimol/B1: 2.16812	Sterimol/B2: 5.04748	Sterimol/B3: 5.58316
Sterimol/B4: 6.16262	Sterimol/L: 20.3627

Surface and Volume Properties
Accessible surface: 697.709	Positive charged surface: 443.114	Negative charged surface: 249.607	Volume: 353.875
Hydrophobic surface: 504.458	Hydrophilic surface: 193.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01082684
CHEMSTAR-ZINC03018442