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MMsINC code: MMs03154128

Type: Ionized
Formula: C₁₆H₁₉ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+](CC=C)CC=C

InChI:

InChI=1/C16H18ClN3/c1-3-9-20(10-4-2)12-14-11-18-19-16(14)13-5-7-15(17)8-6-13/h3-8,11H,1-2,9-10,12H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9352 kcal/mol

Physical Properties
Molecular Weight: 288.802 g/mol	logS: -3.78991	SlogP: 2.7534	Reactive groups: 0

Topological Properties
Globularity: 0.422179	Sterimol/B1: 2.31093	Sterimol/B2: 5.22218	Sterimol/B3: 6.75531
Sterimol/B4: 7.10678	Sterimol/L: 11.1774

Surface and Volume Properties
Accessible surface: 512.567	Positive charged surface: 304.349	Negative charged surface: 208.218	Volume: 295.75
Hydrophobic surface: 369.585	Hydrophilic surface: 142.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03154127
PUBCHEM-ZINC04678938