MMsINC Database Search


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MMsINC code: MMs01135302

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NC2CCCCC2)-c2ccccc2F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6237 kcal/mol

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

Topological Properties
Globularity: 0.0589787	Sterimol/B1: 2.5552	Sterimol/B2: 3.57492	Sterimol/B3: 3.77548
Sterimol/B4: 11.664	Sterimol/L: 16.9987

Surface and Volume Properties
Accessible surface: 663.061	Positive charged surface: 369.31	Negative charged surface: 293.751	Volume: 366.5
Hydrophobic surface: 624.186	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.