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MMsINC code: MMs00945258

Type: Ionized
Formula: C₂₂H₂₇ClN₃O₃+

SMILES:

Clc1ccccc1NC(=O)CN1CC[NH+](CC1)CC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H26ClN3O3/c1-2-29-18-9-7-17(8-10-18)21(27)15-25-11-13-26(14-12-25)16-22(28)24-20-6-4-3-5-19(20)23/h3-10H,2,11-16H2,1H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.687 kcal/mol

Physical Properties
Molecular Weight: 416.929 g/mol	logS: -4.71833	SlogP: 1.7606	Reactive groups: 0

Topological Properties
Globularity: 0.0381049	Sterimol/B1: 3.25949	Sterimol/B2: 3.34273	Sterimol/B3: 4.91095
Sterimol/B4: 6.75205	Sterimol/L: 23.2518

Surface and Volume Properties
Accessible surface: 741.889	Positive charged surface: 475.32	Negative charged surface: 266.569	Volume: 406.875
Hydrophobic surface: 635.393	Hydrophilic surface: 106.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00945257
CHEMDIV-ZINC04730903