MMsINC Database Search


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MMsINC code: MMs02937252

Type: Neutral
Formula: C₂₀H₁₈ClFN₂

SMILES:

Clc1ccc(cc1)/C(=C\c1ccc(N2CCCCC2)cc1F)/C#N

InChI:

InChI=1/C20H18ClFN2/c21-18-7-4-15(5-8-18)17(14-23)12-16-6-9-19(13-20(16)22)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11H2/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.246 kcal/mol

Physical Properties
Molecular Weight: 340.829 g/mol	logS: -5.72995	SlogP: 5.53358	Reactive groups: 0

Topological Properties
Globularity: 0.026586	Sterimol/B1: 2.42464	Sterimol/B2: 2.73177	Sterimol/B3: 4.56979
Sterimol/B4: 5.44835	Sterimol/L: 19.6428

Surface and Volume Properties
Accessible surface: 594.264	Positive charged surface: 323.362	Negative charged surface: 270.902	Volume: 323.375
Hydrophobic surface: 526.457	Hydrophilic surface: 67.807

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.