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MMsINC code: MMs00816910

Type: Ionized
Formula: C₂₁H₂₄ClN₂O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[NH+]2CCCCCC2)cc1

InChI:

InChI=1/C21H23ClN2O2/c22-17-10-11-19(18(14-17)21(26)16-8-4-3-5-9-16)23-20(25)15-24-12-6-1-2-7-13-24/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.933 kcal/mol

Physical Properties
Molecular Weight: 371.888 g/mol	logS: -5.22349	SlogP: 2.9684	Reactive groups: 0

Topological Properties
Globularity: 0.0569709	Sterimol/B1: 2.56269	Sterimol/B2: 3.4707	Sterimol/B3: 4.14505
Sterimol/B4: 8.54925	Sterimol/L: 18.1358

Surface and Volume Properties
Accessible surface: 647.763	Positive charged surface: 396.96	Negative charged surface: 250.803	Volume: 359.375
Hydrophobic surface: 583.843	Hydrophilic surface: 63.92

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

search links for this molecule:

Parent related molecule:

MMs00816909
CHEMBRIDGE-ZINC04978096