MMsINC Database Search


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MMsINC code: MMs01474472

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCCC(C)C)=O)c1C

InChI:

InChI=1/C18H22N2O4/c1-12(2)9-10-19-15(21)11-23-18(22)16-13(3)24-20-17(16)14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2287 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -4.85352	SlogP: 2.96912	Reactive groups: 0

Topological Properties
Globularity: 0.0358902	Sterimol/B1: 2.24601	Sterimol/B2: 3.2416	Sterimol/B3: 3.81977
Sterimol/B4: 10.3011	Sterimol/L: 17.7504

Surface and Volume Properties
Accessible surface: 631.569	Positive charged surface: 376.409	Negative charged surface: 255.161	Volume: 324
Hydrophobic surface: 480.234	Hydrophilic surface: 151.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.