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MMsINC code: MMs01777462

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(CC(O)COCCO)c1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C15H22N2O4/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18/h1-2,7-8,12,17-19H,3-6,9-10,16H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1573 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -1.18911	SlogP: 0.41767	Reactive groups: 0

Topological Properties
Globularity: 0.0257615	Sterimol/B1: 3.16857	Sterimol/B2: 3.28905	Sterimol/B3: 3.34755
Sterimol/B4: 7.06672	Sterimol/L: 18.0918

Surface and Volume Properties
Accessible surface: 593.099	Positive charged surface: 446.53	Negative charged surface: 141.848	Volume: 288.125
Hydrophobic surface: 370.16	Hydrophilic surface: 222.939

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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Ions/Tautomers related molecules

MMs01777463
IBS-ZINC01823645