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MMsINC code: MMs01257662

Type: Ionized
Formula: C₁₉H₂₃Cl₂N₂O₂+

SMILES:

Clc1cccc(Cl)c1OCC(O)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H22Cl2N2O2/c20-17-7-4-8-18(21)19(17)25-14-16(24)13-22-9-11-23(12-10-22)15-5-2-1-3-6-15/h1-8,16,24H,9-14H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.129 kcal/mol

Physical Properties
Molecular Weight: 382.311 g/mol	logS: -4.44539	SlogP: 2.1382	Reactive groups: 0

Topological Properties
Globularity: 0.0298204	Sterimol/B1: 3.13815	Sterimol/B2: 3.79012	Sterimol/B3: 4.41496
Sterimol/B4: 4.98495	Sterimol/L: 20.6759

Surface and Volume Properties
Accessible surface: 638.666	Positive charged surface: 377.695	Negative charged surface: 260.971	Volume: 359.375
Hydrophobic surface: 579.319	Hydrophilic surface: 59.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01257661
ENAMINE-ZINC02624418