MMsINC Database Search


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MMsINC code: MMs02625405

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O

SMILES:

Clc1cc2c(N(CC3CC3)C(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.184 kcal/mol

Physical Properties
Molecular Weight: 342.801 g/mol	logS: -5.45538	SlogP: 4.0731	Reactive groups: 0

Topological Properties
Globularity: 0.31117	Sterimol/B1: 4.13952	Sterimol/B2: 5.14004	Sterimol/B3: 5.35325
Sterimol/B4: 6.39814	Sterimol/L: 13.6071

Surface and Volume Properties
Accessible surface: 542.741	Positive charged surface: 293.075	Negative charged surface: 249.666	Volume: 313.25
Hydrophobic surface: 458.514	Hydrophilic surface: 84.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.