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MMsINC code: MMs02465790

Type: Ionized
Formula: C₂₂H₂₇N₂O₄+

SMILES:

O1c2c(C(=O)c3c1cccc3)c(NCC[NH+](CC)CC)ccc2COC(=O)C

InChI:

InChI=1/C22H26N2O4/c1-4-24(5-2)13-12-23-18-11-10-16(14-27-15(3)25)22-20(18)21(26)17-8-6-7-9-19(17)28-22/h6-11,23H,4-5,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8382 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -4.72011	SlogP: 2.6894	Reactive groups: 0

Topological Properties
Globularity: 0.0431976	Sterimol/B1: 1.969	Sterimol/B2: 5.63366	Sterimol/B3: 7.19597
Sterimol/B4: 7.63257	Sterimol/L: 16.858

Surface and Volume Properties
Accessible surface: 695.047	Positive charged surface: 474.565	Negative charged surface: 220.482	Volume: 385.5
Hydrophobic surface: 552.98	Hydrophilic surface: 142.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02465789
NCID-ZINC05487845