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MMsINC code: MMs00269483

Type: Ionized
Formula: C₂₀H₂₈N₃O₃+

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)NCCC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C20H27N3O3/c1-2-23-16-10-5-4-9-15(16)18(24)17(20(23)26)19(25)21-11-8-14-22-12-6-3-7-13-22/h4-5,9-10,24H,2-3,6-8,11-14H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4883 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.12207	SlogP: 0.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0567114	Sterimol/B1: 2.41102	Sterimol/B2: 3.81853	Sterimol/B3: 4.5705
Sterimol/B4: 8.07657	Sterimol/L: 18.7619

Surface and Volume Properties
Accessible surface: 644.369	Positive charged surface: 487.863	Negative charged surface: 156.506	Volume: 359
Hydrophobic surface: 515.913	Hydrophilic surface: 128.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00269482
ASINEX-ZINC02340651