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MMsINC code: MMs01530949

Type: Ionized
Formula: C₂₂H₂₆N₃O₅+

SMILES:

O(C(=O)c1ccc(cc1NC(=O)C[NH+]1CCN(CC1)c1ccccc1)C(OC)=O)C

InChI:

InChI=1/C22H25N3O5/c1-29-21(27)16-8-9-18(22(28)30-2)19(14-16)23-20(26)15-24-10-12-25(13-11-24)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.814 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -4.09452	SlogP: 0.6034	Reactive groups: 0

Topological Properties
Globularity: 0.0677313	Sterimol/B1: 2.16841	Sterimol/B2: 3.96613	Sterimol/B3: 5.09455
Sterimol/B4: 11.0376	Sterimol/L: 20.4012

Surface and Volume Properties
Accessible surface: 721.25	Positive charged surface: 535.248	Negative charged surface: 186.002	Volume: 396.75
Hydrophobic surface: 587.55	Hydrophilic surface: 133.7

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:

MMs01530948
ENAMINE-ZINC04057974