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MMsINC code: MMs00105277

Type: Tautomer
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O3/c1-13-4-6-15(7-5-13)17-16(14(2)23)18(24)19(25)22(17)10-3-9-21-11-8-20-12-21/h4-8,11-12,17,23H,3,9-10H2,1-2H3/b16-14+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7014 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.07032	SlogP: 2.92812	Reactive groups: 1

Topological Properties
Globularity: 0.132684	Sterimol/B1: 2.39387	Sterimol/B2: 3.91276	Sterimol/B3: 4.11858
Sterimol/B4: 9.75739	Sterimol/L: 15.5587

Surface and Volume Properties
Accessible surface: 607.469	Positive charged surface: 400.351	Negative charged surface: 207.117	Volume: 330.25
Hydrophobic surface: 464.65	Hydrophilic surface: 142.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00105275
ASINEX-ZINC00273484