MMsINC Database Search


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MMsINC code: MMs01147789

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NC2CCCCC2)-c2ccccc2F)cc1

InChI:

InChI=1/C22H21ClFN3O/c23-15-10-12-17(13-11-15)27-21(22(28)25-16-6-2-1-3-7-16)14-20(26-27)18-8-4-5-9-19(18)24/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)=72.8693 kcal/mol

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

Topological Properties
Globularity: 0.0572544	Sterimol/B1: 2.55657	Sterimol/B2: 3.57064	Sterimol/B3: 3.77922
Sterimol/B4: 12.7029	Sterimol/L: 16.9972

Surface and Volume Properties
Accessible surface: 661.705	Positive charged surface: 369.381	Negative charged surface: 292.324	Volume: 366.375
Hydrophobic surface: 622.83	Hydrophilic surface: 38.875

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.