MMsINC Database Search


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MMsINC code: MMs03417852

Type: Neutral
Formula: C₁₆H₁₆ClN

SMILES:

Clc1ccc(NC(CC=C)c2ccccc2)cc1

InChI:

InChI=1/C16H16ClN/c1-2-6-16(13-7-4-3-5-8-13)18-15-11-9-14(17)10-12-15/h2-5,7-12,16,18H,1,6H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3571 kcal/mol

Physical Properties
Molecular Weight: 257.764 g/mol	logS: -4.37513	SlogP: 5.1648	Reactive groups: 0

Topological Properties
Globularity: 0.11918	Sterimol/B1: 2.18799	Sterimol/B2: 2.61663	Sterimol/B3: 4.40959
Sterimol/B4: 7.58537	Sterimol/L: 15.2062

Surface and Volume Properties
Accessible surface: 486.837	Positive charged surface: 240.295	Negative charged surface: 246.542	Volume: 261.5
Hydrophobic surface: 436.668	Hydrophilic surface: 50.169

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.