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MMsINC code: MMs01936819

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₃O+

SMILES:

Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C21H19Cl2N3O/c22-17-9-8-16(11-18(17)23)19-13-25(21-7-4-10-26(19)21)14-20(27)24-12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13H,4,7,10,12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8901 kcal/mol

Physical Properties
Molecular Weight: 401.317 g/mol	logS: -5.77442	SlogP: 4.81117	Reactive groups: 0

Topological Properties
Globularity: 0.0288622	Sterimol/B1: 3.19699	Sterimol/B2: 3.27158	Sterimol/B3: 4.89665
Sterimol/B4: 6.58676	Sterimol/L: 20.2516

Surface and Volume Properties
Accessible surface: 675.949	Positive charged surface: 378.313	Negative charged surface: 297.637	Volume: 368.5
Hydrophobic surface: 597.013	Hydrophilic surface: 78.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.