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MMsINC code: MMs00336535

Type: Tautomer
Formula: C₁₆H₂₁N₃O₄

SMILES:

O=C1C(C(=O)C)C(N(CCCNCCO)C1=O)c1cccnc1

InChI:

InChI=1/C16H21N3O4/c1-11(21)13-14(12-4-2-5-18-10-12)19(16(23)15(13)22)8-3-6-17-7-9-20/h2,4-5,10,13-14,17,20H,3,6-9H2,1H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2718 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -0.50843	SlogP: -0.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0982504	Sterimol/B1: 2.5073	Sterimol/B2: 5.06575	Sterimol/B3: 5.1423
Sterimol/B4: 5.72782	Sterimol/L: 15.8628

Surface and Volume Properties
Accessible surface: 560.677	Positive charged surface: 392.982	Negative charged surface: 167.695	Volume: 302.5
Hydrophobic surface: 372.52	Hydrophilic surface: 188.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00336533
ASINEX-ZINC04451685