MMsINC Database Search


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MMsINC code: MMs01046970

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O1c2c(N(CC1CC)C(=O)Nc1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C19H22N2O4/c1-4-14-12-21(15-7-5-6-8-16(15)25-14)19(22)20-13-9-10-17(23-2)18(11-13)24-3/h5-11,14H,4,12H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.745 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.97502	SlogP: 3.9133	Reactive groups: 0

Topological Properties
Globularity: 0.0664452	Sterimol/B1: 2.48585	Sterimol/B2: 2.48623	Sterimol/B3: 5.26075
Sterimol/B4: 8.70942	Sterimol/L: 16.2345

Surface and Volume Properties
Accessible surface: 612.829	Positive charged surface: 451.78	Negative charged surface: 161.049	Volume: 329.875
Hydrophobic surface: 544.419	Hydrophilic surface: 68.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.