MMsINC Database Search


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MMsINC code: MMs01046794

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄

SMILES:

Clc1cc2N(CC(Oc2cc1)CC)C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H21ClN2O4/c1-4-14-11-22(15-9-12(20)5-7-16(15)26-14)19(23)21-13-6-8-17(24-2)18(10-13)25-3/h5-10,14H,4,11H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.598 kcal/mol

Physical Properties
Molecular Weight: 376.84 g/mol	logS: -4.70931	SlogP: 4.5667	Reactive groups: 0

Topological Properties
Globularity: 0.0669683	Sterimol/B1: 2.48665	Sterimol/B2: 2.48765	Sterimol/B3: 5.26093
Sterimol/B4: 9.90223	Sterimol/L: 16.2305

Surface and Volume Properties
Accessible surface: 636.398	Positive charged surface: 429.085	Negative charged surface: 207.313	Volume: 342.25
Hydrophobic surface: 567.989	Hydrophilic surface: 68.409

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.