MMsINC Database Search


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MMsINC code: MMs01102722

Type: Neutral
Formula: C₂₀H₁₉ClN₂

SMILES:

Clc1ccc(cc1)/C(=C\c1ccc(N2CCCCC2)cc1)/C#N

InChI:

InChI=1/C20H19ClN2/c21-19-8-6-17(7-9-19)18(15-22)14-16-4-10-20(11-5-16)23-12-2-1-3-13-23/h4-11,14H,1-3,12-13H2/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.927 kcal/mol

Physical Properties
Molecular Weight: 322.839 g/mol	logS: -5.43497	SlogP: 5.39448	Reactive groups: 0

Topological Properties
Globularity: 0.083652	Sterimol/B1: 2.43993	Sterimol/B2: 3.53618	Sterimol/B3: 4.03869
Sterimol/B4: 8.87543	Sterimol/L: 15.6452

Surface and Volume Properties
Accessible surface: 570.834	Positive charged surface: 328.916	Negative charged surface: 241.918	Volume: 319.75
Hydrophobic surface: 485.234	Hydrophilic surface: 85.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.