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MMsINC code: MMs00730351

Type: Ionized
Formula: C₂₁H₂₆ClN₂O₂+

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C21H25ClN2O2/c1-2-26-20-11-8-17(14-19(20)22)21(25)23-18-9-6-16(7-10-18)15-24-12-4-3-5-13-24/h6-11,14H,2-5,12-13,15H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4413 kcal/mol

Physical Properties
Molecular Weight: 373.904 g/mol	logS: -5.06796	SlogP: 3.8262	Reactive groups: 0

Topological Properties
Globularity: 0.0343582	Sterimol/B1: 3.87741	Sterimol/B2: 4.10211	Sterimol/B3: 4.11639
Sterimol/B4: 4.83222	Sterimol/L: 22.1894

Surface and Volume Properties
Accessible surface: 676.666	Positive charged surface: 451.215	Negative charged surface: 225.45	Volume: 372.75
Hydrophobic surface: 595.888	Hydrophilic surface: 80.778

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:

MMs00730350
CHEMBRIDGE-ZINC02871572