MMsINC Database Search


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MMsINC code: MMs03551355

Type: Neutral
Formula: C₁₉H₁₇ClN₃O₂+

SMILES:

Clc1ccc(OCC(=O)C(C#N)c2[n+](c3c([nH]2)cccc3)C)cc1C

InChI:

InChI=1/C19H16ClN3O2/c1-12-9-13(7-8-15(12)20)25-11-18(24)14(10-21)19-22-16-5-3-4-6-17(16)23(19)2/h3-9,14H,11H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5338 kcal/mol

Physical Properties
Molecular Weight: 354.817 g/mol	logS: -4.86381	SlogP: 3.5687	Reactive groups: 1

Topological Properties
Globularity: 0.0409557	Sterimol/B1: 2.70202	Sterimol/B2: 2.81201	Sterimol/B3: 5.54129
Sterimol/B4: 6.3368	Sterimol/L: 18.8192

Surface and Volume Properties
Accessible surface: 619.676	Positive charged surface: 337.587	Negative charged surface: 282.088	Volume: 327.125
Hydrophobic surface: 470.823	Hydrophilic surface: 148.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.