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MMsINC code: MMs00509240

Type: Ionized
Formula: C₂₂H₂₇N₂O₄+

SMILES:

O(C)c1ccc(-n2c3c(c(C(OCC)=O)c2C)c(C[NH+](C)C)c(O)cc3)cc1

InChI:

InChI=1/C22H26N2O4/c1-6-28-22(26)20-14(2)24(15-7-9-16(27-5)10-8-15)18-11-12-19(25)17(21(18)20)13-23(3)4/h7-12,25H,6,13H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3648 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -3.95047	SlogP: 2.74072	Reactive groups: 0

Topological Properties
Globularity: 0.0590817	Sterimol/B1: 2.44974	Sterimol/B2: 2.64557	Sterimol/B3: 4.91249
Sterimol/B4: 9.61588	Sterimol/L: 17.6775

Surface and Volume Properties
Accessible surface: 641.911	Positive charged surface: 482.364	Negative charged surface: 156.83	Volume: 382.5
Hydrophobic surface: 517.527	Hydrophilic surface: 124.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00509239
CHEMBLOCK-ZINC00755626