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MMsINC code: MMs02821073

Type: Neutral
Formula: C₂₁H₁₇ClN₃O₂+

SMILES:

Clc1ccc(cc1)C(=O)Nc1[n+]2c([nH]c1-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C21H16ClN3O2/c1-27-17-11-7-14(8-12-17)19-20(25-13-3-2-4-18(25)23-19)24-21(26)15-5-9-16(22)10-6-15/h2-13H,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.705 kcal/mol

Physical Properties
Molecular Weight: 378.839 g/mol	logS: -7.044	SlogP: 4.3347	Reactive groups: 0

Topological Properties
Globularity: 0.0753536	Sterimol/B1: 2.80362	Sterimol/B2: 3.71356	Sterimol/B3: 4.17972
Sterimol/B4: 10.75	Sterimol/L: 15.8931

Surface and Volume Properties
Accessible surface: 631.658	Positive charged surface: 356.796	Negative charged surface: 274.862	Volume: 351
Hydrophobic surface: 543.824	Hydrophilic surface: 87.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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: no related molecules available.