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MMsINC code: MMs01697873

Type: Neutral
Formula: C₁₉H₂₁ClN₃+

SMILES:

Clc1n(nc(C)c1C[NH2+]CCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H20ClN3/c1-15-18(14-21-13-12-16-8-4-2-5-9-16)19(20)23(22-15)17-10-6-3-7-11-17/h2-11,21H,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7877 kcal/mol

Physical Properties
Molecular Weight: 326.851 g/mol	logS: -4.44321	SlogP: 3.40659	Reactive groups: 0

Topological Properties
Globularity: 0.0298052	Sterimol/B1: 2.12437	Sterimol/B2: 2.99308	Sterimol/B3: 3.70185
Sterimol/B4: 8.20629	Sterimol/L: 19.5743

Surface and Volume Properties
Accessible surface: 616.423	Positive charged surface: 346.128	Negative charged surface: 270.295	Volume: 330.25
Hydrophobic surface: 586.189	Hydrophilic surface: 30.234

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

MMs01697874
ENAMINE-ZINC06787986