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MMsINC code: MMs00733142

Type: Ionized
Formula: C₂₁H₂₅ClN₃O₂+

SMILES:

Clc1ccc(cc1)CC(=O)NCC(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H24ClN3O2/c22-19-8-6-17(7-9-19)14-20(26)23-15-21(27)25-12-10-24(11-13-25)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8042 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -4.18359	SlogP: 1.19237	Reactive groups: 0

Topological Properties
Globularity: 0.0590859	Sterimol/B1: 2.74634	Sterimol/B2: 3.97669	Sterimol/B3: 4.87595
Sterimol/B4: 6.22283	Sterimol/L: 20.353

Surface and Volume Properties
Accessible surface: 693.057	Positive charged surface: 427.925	Negative charged surface: 265.132	Volume: 379.25
Hydrophobic surface: 594.396	Hydrophilic surface: 98.661

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:

MMs00733141
CHEMBRIDGE-ZINC02879790