MMsINC Database Search


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MMsINC code: MMs00696785

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C)c1c2ncc(C(OCC)=O)c(NCCO)c2ccc1

InChI:

InChI=1/C15H18N2O4/c1-3-21-15(19)11-9-17-14-10(13(11)16-7-8-18)5-4-6-12(14)20-2/h4-6,9,18H,3,7-8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.543 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.32666	SlogP: 1.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0305885	Sterimol/B1: 2.10602	Sterimol/B2: 2.57494	Sterimol/B3: 2.91623
Sterimol/B4: 8.88816	Sterimol/L: 14.9757

Surface and Volume Properties
Accessible surface: 537.733	Positive charged surface: 426.195	Negative charged surface: 106.704	Volume: 275.5
Hydrophobic surface: 401.51	Hydrophilic surface: 136.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.