MMsINC Database Search


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MMsINC code: MMs00418613

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1c2c(N(CC(=O)NCc3ccccc3OC)C(=O)C1C)cccc2

InChI:

InChI=1/C19H20N2O4/c1-13-19(23)21(15-8-4-6-10-17(15)25-13)12-18(22)20-11-14-7-3-5-9-16(14)24-2/h3-10,13H,11-12H2,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7898 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.99826	SlogP: 2.3919	Reactive groups: 0

Topological Properties
Globularity: 0.031022	Sterimol/B1: 2.2467	Sterimol/B2: 3.1779	Sterimol/B3: 3.19063
Sterimol/B4: 8.74046	Sterimol/L: 16.6121

Surface and Volume Properties
Accessible surface: 608.14	Positive charged surface: 406.953	Negative charged surface: 201.187	Volume: 326.625
Hydrophobic surface: 505.65	Hydrophilic surface: 102.49

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.