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MMsINC code: MMs02061789

Type: Ionized
Formula: C₂₀H₂₆N₃O₄+

SMILES:

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

InChI:

InChI=1/C20H25N3O4/c1-21-20(25)15-27-19-14-26-17(11-18(19)24)13-23-9-7-22(8-10-23)12-16-5-3-2-4-6-16/h2-6,11,14H,7-10,12-13,15H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2355 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.20285	SlogP: -0.2593	Reactive groups: 1

Topological Properties
Globularity: 0.0376411	Sterimol/B1: 3.51826	Sterimol/B2: 3.56647	Sterimol/B3: 3.90267
Sterimol/B4: 8.01433	Sterimol/L: 19.4945

Surface and Volume Properties
Accessible surface: 689.073	Positive charged surface: 493.403	Negative charged surface: 195.67	Volume: 368.625
Hydrophobic surface: 544.652	Hydrophilic surface: 144.421

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:

MMs02061788
IFLAB-ZINC04583928