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MMsINC code: MMs01696034

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₃+

SMILES:

Clc1n(nc(C)c1C[NH2+]CCc1ccccc1)Cc1ccc(Cl)cc1

InChI:

InChI=1/C20H21Cl2N3/c1-15-19(13-23-12-11-16-5-3-2-4-6-16)20(22)25(24-15)14-17-7-9-18(21)10-8-17/h2-10,23H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5924 kcal/mol

Physical Properties
Molecular Weight: 375.323 g/mol	logS: -5.12154	SlogP: 4.38549	Reactive groups: 0

Topological Properties
Globularity: 0.0520565	Sterimol/B1: 2.20996	Sterimol/B2: 3.7215	Sterimol/B3: 4.5577
Sterimol/B4: 8.87543	Sterimol/L: 19.4534

Surface and Volume Properties
Accessible surface: 669.208	Positive charged surface: 372.414	Negative charged surface: 296.794	Volume: 364.75
Hydrophobic surface: 626.893	Hydrophilic surface: 42.315

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

MMs01696035
ENAMINE-ZINC06784924