MMsINC Database Search


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MMsINC code: MMs00968581

Type: Neutral
Formula: C₂₀H₁₈ClFN₂

SMILES:

Clc1cc2nc3c(CCCC3)c(Nc3cc(F)c(cc3)C)c2cc1

InChI:

InChI=1/C20H18ClFN2/c1-12-6-8-14(11-17(12)22)23-20-15-4-2-3-5-18(15)24-19-10-13(21)7-9-16(19)20/h6-11H,2-5H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8806 kcal/mol

Physical Properties
Molecular Weight: 340.829 g/mol	logS: -5.87229	SlogP: 5.95806	Reactive groups: 0

Topological Properties
Globularity: 0.162665	Sterimol/B1: 2.84044	Sterimol/B2: 4.89655	Sterimol/B3: 5.33883
Sterimol/B4: 8.54501	Sterimol/L: 13.6702

Surface and Volume Properties
Accessible surface: 564.983	Positive charged surface: 319.876	Negative charged surface: 242.511	Volume: 317.5
Hydrophobic surface: 535.094	Hydrophilic surface: 29.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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.