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MMsINC code: MMs00732598

Type: Ionized
Formula: C₁₉H₂₂Cl₂N₃O₂+

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C19H21Cl2N3O2/c1-23-7-9-24(10-8-23)15-5-3-14(4-6-15)22-19(25)13-11-16(20)18(26-2)17(21)12-13/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.584 kcal/mol

Physical Properties
Molecular Weight: 395.31 g/mol	logS: -4.82358	SlogP: 2.589	Reactive groups: 0

Topological Properties
Globularity: 0.0273096	Sterimol/B1: 3.4285	Sterimol/B2: 3.43693	Sterimol/B3: 4.35624
Sterimol/B4: 5.04213	Sterimol/L: 21.0353

Surface and Volume Properties
Accessible surface: 654.154	Positive charged surface: 422.577	Negative charged surface: 231.577	Volume: 366
Hydrophobic surface: 548.71	Hydrophilic surface: 105.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00732597
CHEMBRIDGE-ZINC02878097