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MMsINC code: MMs00826689

Type: Neutral
Formula: C₂₃H₂₁ClN₃+

SMILES:

Clc1cc(ccc1)-c1nn(cc1C[NH2+]Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20ClN3/c24-21-11-7-10-19(14-21)23-20(16-25-15-18-8-3-1-4-9-18)17-27(26-23)22-12-5-2-6-13-22/h1-14,17,25H,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7022 kcal/mol

Physical Properties
Molecular Weight: 374.895 g/mol	logS: -6.15227	SlogP: 4.9891	Reactive groups: 0

Topological Properties
Globularity: 0.119547	Sterimol/B1: 3.01836	Sterimol/B2: 3.5386	Sterimol/B3: 5.7982
Sterimol/B4: 8.17396	Sterimol/L: 17.2565

Surface and Volume Properties
Accessible surface: 671.5	Positive charged surface: 353.066	Negative charged surface: 318.433	Volume: 375.25
Hydrophobic surface: 620.941	Hydrophilic surface: 50.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs00826690
CHEMBRIDGE-ZINC05013987