MMsINC Database Search


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MMsINC code: MMs00853490

Type: Neutral
Formula: C₁₉H₁₆ClFN₂

SMILES:

Clc1cc(Nc2c3CCCCc3nc3c2cccc3)ccc1F

InChI:

InChI=1/C19H16ClFN2/c20-15-11-12(9-10-16(15)21)22-19-13-5-1-3-7-17(13)23-18-8-4-2-6-14(18)19/h1,3,5,7,9-11H,2,4,6,8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7713 kcal/mol

Physical Properties
Molecular Weight: 326.802 g/mol	logS: -5.71182	SlogP: 5.64964	Reactive groups: 0

Topological Properties
Globularity: 0.191954	Sterimol/B1: 3.0013	Sterimol/B2: 3.22379	Sterimol/B3: 5.85845
Sterimol/B4: 9.14473	Sterimol/L: 12.5395

Surface and Volume Properties
Accessible surface: 539.678	Positive charged surface: 294.598	Negative charged surface: 242.562	Volume: 299.625
Hydrophobic surface: 509.45	Hydrophilic surface: 30.228

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.