MMsINC Database Search


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MMsINC code: MMs02612458

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1nc(ccc1)COc1ccc(cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C19H21ClN2O3/c1-13-10-22(11-14(2)25-13)19(23)15-6-8-17(9-7-15)24-12-16-4-3-5-18(20)21-16/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.882 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.12953	SlogP: 3.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0492258	Sterimol/B1: 2.06349	Sterimol/B2: 2.58216	Sterimol/B3: 4.51259
Sterimol/B4: 7.54856	Sterimol/L: 18.3727

Surface and Volume Properties
Accessible surface: 625.597	Positive charged surface: 362.741	Negative charged surface: 262.856	Volume: 338.875
Hydrophobic surface: 514.347	Hydrophilic surface: 111.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.