MMsINC Database Search


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MMsINC code: MMs00769600

Type: Neutral
Formula: C₁₉H₁₉Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N1CCN(CC1)c1cc(Cl)ccc1)C

InChI:

InChI=1/C19H19Cl3N2O2/c1-13(26-18-6-5-15(21)12-17(18)22)19(25)24-9-7-23(8-10-24)16-4-2-3-14(20)11-16/h2-6,11-13H,7-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165 kcal/mol

Physical Properties
Molecular Weight: 413.732 g/mol	logS: -5.90251	SlogP: 4.7629	Reactive groups: 0

Topological Properties
Globularity: 0.0941725	Sterimol/B1: 1.98282	Sterimol/B2: 3.83089	Sterimol/B3: 5.79529
Sterimol/B4: 6.99718	Sterimol/L: 18.0377

Surface and Volume Properties
Accessible surface: 638.97	Positive charged surface: 292.237	Negative charged surface: 346.733	Volume: 358.625
Hydrophobic surface: 576.064	Hydrophilic surface: 62.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.