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MMsINC code: MMs00348941

Type: Tautomer
Formula: C₁₈H₂₅N₃O₄

SMILES:

OC1=C(C(=O)C)C(N(CCNCCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H25N3O4/c1-12(23)15-16(13-4-6-14(7-5-13)20(2)3)21(18(25)17(15)24)10-8-19-9-11-22/h4-7,16,19,22,24H,8-11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.434 kcal/mol

Physical Properties
Molecular Weight: 347.415 g/mol	logS: -1.59387	SlogP: 0.7144	Reactive groups: 1

Topological Properties
Globularity: 0.160097	Sterimol/B1: 2.84673	Sterimol/B2: 4.68986	Sterimol/B3: 5.23681
Sterimol/B4: 7.87219	Sterimol/L: 15.1739

Surface and Volume Properties
Accessible surface: 596.307	Positive charged surface: 454.153	Negative charged surface: 142.154	Volume: 335.5
Hydrophobic surface: 409.587	Hydrophilic surface: 186.72

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs00348940
ASINEX-ZINC04535190