MMsINC Database Search


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MMsINC code: MMs00057473

Type: Neutral
Formula: C₁₆H₁₆ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)\C=C\[n+]1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16ClN2O/c1-18(2)15-7-10-19(11-8-15)12-9-16(20)13-3-5-14(17)6-4-13/h3-12H,1-2H3/q+1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.436 kcal/mol

Physical Properties
Molecular Weight: 287.77 g/mol	logS: -3.02988	SlogP: 3.0471	Reactive groups: 1

Topological Properties
Globularity: 0.00520235	Sterimol/B1: 2.36592	Sterimol/B2: 2.40941	Sterimol/B3: 2.6578
Sterimol/B4: 6.41577	Sterimol/L: 17.7408

Surface and Volume Properties
Accessible surface: 532.766	Positive charged surface: 335.771	Negative charged surface: 196.995	Volume: 279.625
Hydrophobic surface: 446.741	Hydrophilic surface: 86.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.