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MMsINC code: MMs01264978

Type: Ionized
Formula: C₁₉H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H21ClN2O/c1-22(2)18(16-8-4-3-5-9-16)14-21-19(23)12-11-15-7-6-10-17(20)13-15/h3-13,18H,14H2,1-2H3,(H,21,23)/p+1/b12-11+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6896 kcal/mol

Physical Properties
Molecular Weight: 329.851 g/mol	logS: -4.41252	SlogP: 2.4507	Reactive groups: 0

Topological Properties
Globularity: 0.0708563	Sterimol/B1: 2.57606	Sterimol/B2: 2.65156	Sterimol/B3: 5.46229
Sterimol/B4: 6.34038	Sterimol/L: 19.0498

Surface and Volume Properties
Accessible surface: 616.717	Positive charged surface: 366.066	Negative charged surface: 250.651	Volume: 337.625
Hydrophobic surface: 529.948	Hydrophilic surface: 86.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01264977
ENAMINE-ZINC02635031