MMsINC Database Search


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MMsINC code: MMs00919961

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C19H24N2O4/c1-12-6-5-7-13(2)21(12)19(22)15-11-17(25-20-15)14-8-9-16(23-3)18(10-14)24-4/h8-13H,5-7H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.799 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.1288	SlogP: 3.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0317874	Sterimol/B1: 1.969	Sterimol/B2: 3.09423	Sterimol/B3: 4.05395
Sterimol/B4: 8.06965	Sterimol/L: 18.0271

Surface and Volume Properties
Accessible surface: 608.259	Positive charged surface: 449.373	Negative charged surface: 158.887	Volume: 333.875
Hydrophobic surface: 521.047	Hydrophilic surface: 87.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.