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MMsINC code: MMs01068210

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

o1cccc1C(=O)N1CCN(CC1)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H21N3O5/c1-26-19(25)14-4-6-15(7-5-14)20-17(23)13-21-8-10-22(11-9-21)18(24)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.011 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -3.60148	SlogP: 1.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0331842	Sterimol/B1: 2.95652	Sterimol/B2: 3.45518	Sterimol/B3: 3.71043
Sterimol/B4: 5.09571	Sterimol/L: 22.5006

Surface and Volume Properties
Accessible surface: 645.641	Positive charged surface: 440.866	Negative charged surface: 204.776	Volume: 343.25
Hydrophobic surface: 531.1	Hydrophilic surface: 114.541

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

MMs01068211
CHEMDIV-ZINC06950113