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IFLAB-ZINC04583960

MMsINC code: MMs02061825

Type: Ionized
Formula: C₂₂H₂₈N₃O₄+

SMILES:

O1C=C(OCC(=O)NCC=C)C(=O)C=C1CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H27N3O4/c1-2-8-23-22(27)17-29-21-16-28-19(13-20(21)26)15-25-11-9-24(10-12-25)14-18-6-4-3-5-7-18/h2-7,13,16H,1,8-12,14-15,17H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3469 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -3.69908	SlogP: 0.2969	Reactive groups: 1

Topological Properties
Globularity: 0.0325965	Sterimol/B1: 3.19651	Sterimol/B2: 3.7089	Sterimol/B3: 3.78129
Sterimol/B4: 9.42199	Sterimol/L: 19.9217

Surface and Volume Properties
Accessible surface: 743.237	Positive charged surface: 500.893	Negative charged surface: 242.344	Volume: 397
Hydrophobic surface: 548.715	Hydrophilic surface: 194.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02061824
IFLAB-ZINC04583960