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MMsINC code: MMs00927620

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)Cc2c3c(n(CC)c2C(O)=O)cccc3)cc1

InChI:

InChI=1/C21H22N2O4/c1-3-23-18-8-6-5-7-16(18)17(20(23)21(25)26)13-19(24)22-14-9-11-15(12-10-14)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5325 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.42737	SlogP: 4.20567	Reactive groups: 0

Topological Properties
Globularity: 0.0725378	Sterimol/B1: 3.32581	Sterimol/B2: 4.17289	Sterimol/B3: 4.51301
Sterimol/B4: 7.48289	Sterimol/L: 19.2296

Surface and Volume Properties
Accessible surface: 644.94	Positive charged surface: 417.299	Negative charged surface: 224.094	Volume: 354.5
Hydrophobic surface: 488.524	Hydrophilic surface: 156.416

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

MMs00927621
CHEMDIV-ZINC04116176