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MMsINC code: MMs00334886

Type: Ionized
Formula: C₁₇H₂₀N₃O₄-

SMILES:

O(CC(=O)Nc1cc2ncn(c2cc1)C1CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C17H21N3O4/c21-16(9-24-10-17(22)23)19-12-6-7-15-14(8-12)18-11-20(15)13-4-2-1-3-5-13/h6-8,11,13H,1-5,9-10H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9339 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -3.77075	SlogP: 1.342	Reactive groups: 0

Topological Properties
Globularity: 0.033585	Sterimol/B1: 2.86231	Sterimol/B2: 3.64421	Sterimol/B3: 3.64446
Sterimol/B4: 5.22988	Sterimol/L: 19.7723

Surface and Volume Properties
Accessible surface: 593.852	Positive charged surface: 383.966	Negative charged surface: 209.886	Volume: 313.875
Hydrophobic surface: 407.577	Hydrophilic surface: 186.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00334885
ASINEX-ZINC04414694