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MMsINC code: MMs00336536

Type: Tautomer
Formula: C₁₆H₂₁N₃O₄

SMILES:

O=C1/C(=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/h2,4-5,10,14,17,20-21H,3,6-9H2,1H3/b13-11-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2536 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -0.61009	SlogP: 0.4335	Reactive groups: 1

Topological Properties
Globularity: 0.132312	Sterimol/B1: 2.30327	Sterimol/B2: 3.94591	Sterimol/B3: 6.50428
Sterimol/B4: 6.84679	Sterimol/L: 15.4032

Surface and Volume Properties
Accessible surface: 571.177	Positive charged surface: 396.968	Negative charged surface: 174.209	Volume: 302.75
Hydrophobic surface: 372.5	Hydrophilic surface: 198.677

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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