MMsINC Database Search


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MMsINC code: MMs00196219

Type: Neutral
Formula: C₂₂H₁₈ClFN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CC(O)c1ccccc1F)cccc2

InChI:

InChI=1/C22H18ClFN2O/c23-16-11-9-15(10-12-16)14-26-20-8-4-3-7-19(20)25-22(26)13-21(27)17-5-1-2-6-18(17)24/h1-12,21,27H,13-14H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0553 kcal/mol

Physical Properties
Molecular Weight: 380.85 g/mol	logS: -5.92797	SlogP: 5.51507	Reactive groups: 0

Topological Properties
Globularity: 0.094512	Sterimol/B1: 2.83701	Sterimol/B2: 4.74869	Sterimol/B3: 6.46509
Sterimol/B4: 6.59012	Sterimol/L: 15.5467

Surface and Volume Properties
Accessible surface: 609.811	Positive charged surface: 284.721	Negative charged surface: 325.089	Volume: 354.25
Hydrophobic surface: 555.139	Hydrophilic surface: 54.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.