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IFLAB-ZINC04189878

MMsINC code: MMs02026722

Type: Ionized
Formula: C₂₂H₃₀N₃O₄+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H29N3O4/c1-17(26)23-18-7-9-20(10-8-18)29-16-19(27)15-24-11-13-25(14-12-24)21-5-3-4-6-22(21)28-2/h3-10,19,27H,11-16H2,1-2H3,(H,23,26)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.399 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -3.23664	SlogP: 0.7984	Reactive groups: 0

Topological Properties
Globularity: 0.0311173	Sterimol/B1: 3.54199	Sterimol/B2: 3.96258	Sterimol/B3: 4.28063
Sterimol/B4: 5.10609	Sterimol/L: 24.3826

Surface and Volume Properties
Accessible surface: 732.796	Positive charged surface: 538.287	Negative charged surface: 194.509	Volume: 401.25
Hydrophobic surface: 617.398	Hydrophilic surface: 115.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02026721
IFLAB-ZINC04189878