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MMsINC code: MMs00795975

Type: Ionized
Formula: C₁₈H₂₂Cl₂N₃O₂+

SMILES:

Clc1cc(Cl)ccc1OCC(O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H21Cl2N3O2/c19-14-4-5-17(16(20)11-14)25-13-15(24)12-22-7-9-23(10-8-22)18-3-1-2-6-21-18/h1-6,11,15,24H,7-10,12-13H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4465 kcal/mol

Physical Properties
Molecular Weight: 383.299 g/mol	logS: -3.49851	SlogP: 1.5332	Reactive groups: 0

Topological Properties
Globularity: 0.0364055	Sterimol/B1: 3.26749	Sterimol/B2: 3.39949	Sterimol/B3: 3.51081
Sterimol/B4: 5.23935	Sterimol/L: 21.8073

Surface and Volume Properties
Accessible surface: 650.534	Positive charged surface: 406.04	Negative charged surface: 244.493	Volume: 354
Hydrophobic surface: 580.801	Hydrophilic surface: 69.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00795974
CHEMBRIDGE-ZINC04833927