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MMsINC code: MMs01710687

Type: Ionized
Formula: C₁₈H₂₁Cl₂N₂O+

SMILES:

Clc1ccc(cc1)C(NC(=O)C[NH+](Cc1ccc(Cl)cc1)C)C

InChI:

InChI=1/C18H20Cl2N2O/c1-13(15-5-9-17(20)10-6-15)21-18(23)12-22(2)11-14-3-7-16(19)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,21,23)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2496 kcal/mol

Physical Properties
Molecular Weight: 352.285 g/mol	logS: -4.9682	SlogP: 3.2474	Reactive groups: 0

Topological Properties
Globularity: 0.070458	Sterimol/B1: 2.20172	Sterimol/B2: 2.34399	Sterimol/B3: 5.58156
Sterimol/B4: 5.9606	Sterimol/L: 20.4371

Surface and Volume Properties
Accessible surface: 633.021	Positive charged surface: 338.774	Negative charged surface: 294.247	Volume: 340
Hydrophobic surface: 549.593	Hydrophilic surface: 83.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01710686
ENAMINE-ZINC06882108