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MMsINC code: MMs03737447

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CC[NH2+]CCO)C1=O)c1cccnc1

InChI:

InChI=1/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,16-17,21,24H,9-12H2/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8407 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -2.04281	SlogP: -0.3157	Reactive groups: 0

Topological Properties
Globularity: 0.132049	Sterimol/B1: 2.90379	Sterimol/B2: 3.60815	Sterimol/B3: 5.83965
Sterimol/B4: 9.55439	Sterimol/L: 16.9442

Surface and Volume Properties
Accessible surface: 641.744	Positive charged surface: 422.011	Negative charged surface: 219.733	Volume: 353.375
Hydrophobic surface: 458.189	Hydrophilic surface: 183.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03737446
PUBCHEM-ZINC06445924