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MMsINC code: MMs00415410

Type: Ionized
Formula: C₂₂H₂₆ClN₂O₂+

SMILES:

Clc1ccc(cc1)C(=O)C1CC[NH+](CC1)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H25ClN2O2/c1-15-3-4-16(2)20(13-15)24-21(26)14-25-11-9-18(10-12-25)22(27)17-5-7-19(23)8-6-17/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8031 kcal/mol

Physical Properties
Molecular Weight: 385.915 g/mol	logS: -5.23726	SlogP: 3.07314	Reactive groups: 0

Topological Properties
Globularity: 0.0622353	Sterimol/B1: 1.99962	Sterimol/B2: 4.08271	Sterimol/B3: 4.64931
Sterimol/B4: 7.75469	Sterimol/L: 20.8043

Surface and Volume Properties
Accessible surface: 689.153	Positive charged surface: 413.141	Negative charged surface: 276.012	Volume: 384.875
Hydrophobic surface: 615.339	Hydrophilic surface: 73.814

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:

MMs00415409
ASINEX-ZINC04966649