MMsINC Database Search


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MMsINC code: MMs03212267

Type: Neutral
Formula: C₁₆H₁₆ClN

SMILES:

Clc1ccccc1\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16ClN/c1-18(2)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)17/h3-12H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0821 kcal/mol

Physical Properties
Molecular Weight: 257.764 g/mol	logS: -4.60731	SlogP: 4.5764	Reactive groups: 0

Topological Properties
Globularity: 0.00535605	Sterimol/B1: 2.51339	Sterimol/B2: 2.51587	Sterimol/B3: 2.99411
Sterimol/B4: 6.01589	Sterimol/L: 16.4797

Surface and Volume Properties
Accessible surface: 502.558	Positive charged surface: 287.811	Negative charged surface: 214.747	Volume: 265.375
Hydrophobic surface: 502.094	Hydrophilic surface: 0.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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.