MMsINC Database Search


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MMsINC code: MMs00071408

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C19H22N2O4/c1-5-21-14-9-7-6-8-13(14)20-19(21)17(22)12-10-15(23-2)18(25-4)16(11-12)24-3/h6-11,17,22H,5H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.569 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.54768	SlogP: 3.5256	Reactive groups: 0

Topological Properties
Globularity: 0.209542	Sterimol/B1: 3.11991	Sterimol/B2: 4.27886	Sterimol/B3: 4.90389
Sterimol/B4: 8.65423	Sterimol/L: 14.3002

Surface and Volume Properties
Accessible surface: 582.598	Positive charged surface: 437.025	Negative charged surface: 145.573	Volume: 330.875
Hydrophobic surface: 496.427	Hydrophilic surface: 86.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.