MMsINC Database Search


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MMsINC code: MMs01161723

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc(F)cc1

InChI:

InChI=1/C22H21ClFN3O/c23-19-9-5-4-8-18(19)20-14-21(22(28)25-16-6-2-1-3-7-16)27(26-20)17-12-10-15(24)11-13-17/h4-5,8-14,16H,1-3,6-7H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5828 kcal/mol

Physical Properties
Molecular Weight: 397.881 g/mol	logS: -6.73343	SlogP: 5.3943	Reactive groups: 0

Topological Properties
Globularity: 0.0572276	Sterimol/B1: 2.55566	Sterimol/B2: 3.57139	Sterimol/B3: 3.77805
Sterimol/B4: 11.8118	Sterimol/L: 16.9971

Surface and Volume Properties
Accessible surface: 651.834	Positive charged surface: 369.932	Negative charged surface: 281.902	Volume: 367.375
Hydrophobic surface: 615.597	Hydrophilic surface: 36.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.