MMsINC Database Search


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MMsINC code: MMs00977180

Type: Neutral
Formula: C₂₁H₁₆ClFN₂O

SMILES:

Clc1ccccc1CN1C(Nc2ccccc2F)c2c(cccc2)C1=O

InChI:

InChI=1/C21H16ClFN2O/c22-17-10-4-1-7-14(17)13-25-20(24-19-12-6-5-11-18(19)23)15-8-2-3-9-16(15)21(25)26/h1-12,20,24H,13H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5565 kcal/mol

Physical Properties
Molecular Weight: 366.823 g/mol	logS: -5.81612	SlogP: 5.6077	Reactive groups: 0

Topological Properties
Globularity: 0.168272	Sterimol/B1: 2.47291	Sterimol/B2: 4.1037	Sterimol/B3: 4.97506
Sterimol/B4: 9.23377	Sterimol/L: 13.4258

Surface and Volume Properties
Accessible surface: 566.231	Positive charged surface: 281.985	Negative charged surface: 284.246	Volume: 334.25
Hydrophobic surface: 523.844	Hydrophilic surface: 42.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.