MMsINC Database Search


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MMsINC code: MMs00349212

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C15H18N2O4/c1-10(18)12-13(11-5-3-6-16-9-11)17(7-4-8-21-2)15(20)14(12)19/h3,5-6,9,12-13H,4,7-8H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4069 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -1.08667	SlogP: 0.8712	Reactive groups: 0

Topological Properties
Globularity: 0.156878	Sterimol/B1: 2.4597	Sterimol/B2: 2.47013	Sterimol/B3: 5.47822
Sterimol/B4: 8.81571	Sterimol/L: 14.0201

Surface and Volume Properties
Accessible surface: 530.52	Positive charged surface: 361.421	Negative charged surface: 169.099	Volume: 276.5
Hydrophobic surface: 400.222	Hydrophilic surface: 130.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00349213 ASINEX-ZINC04535537	MMs00349215 ASINEX-ZINC04535537	MMs00349216 ASINEX-ZINC04535537
MMs00349214 ASINEX-ZINC04535537