MMsINC Database Search


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MMsINC code: MMs03551330

Type: Neutral
Formula: C₂₀H₁₉ClN₃O₂+

SMILES:

Clc1c(cc(OCC(=O)C(C#N)c2[n+](c3c([nH]2)cccc3)C)cc1C)C

InChI:

InChI=1/C20H18ClN3O2/c1-12-8-14(9-13(2)19(12)21)26-11-18(25)15(10-22)20-23-16-6-4-5-7-17(16)24(20)3/h4-9,15H,11H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9456 kcal/mol

Physical Properties
Molecular Weight: 368.844 g/mol	logS: -5.02428	SlogP: 3.87712	Reactive groups: 1

Topological Properties
Globularity: 0.0400517	Sterimol/B1: 2.36866	Sterimol/B2: 2.79933	Sterimol/B3: 5.69951
Sterimol/B4: 7.09175	Sterimol/L: 18.903

Surface and Volume Properties
Accessible surface: 642.463	Positive charged surface: 364.613	Negative charged surface: 277.85	Volume: 342.875
Hydrophobic surface: 493.839	Hydrophilic surface: 148.624

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.