MMsINC Database Search


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MMsINC code: MMs00392772

Type: Neutral
Formula: C₂₂H₂₃ClFN₃O₂

SMILES:

Clc1nc2c(cc1CN(CCOC)C(=O)Nc1ccccc1F)cc(cc2C)C

InChI:

InChI=1/C22H23ClFN3O2/c1-14-10-15(2)20-16(11-14)12-17(21(23)26-20)13-27(8-9-29-3)22(28)25-19-7-5-4-6-18(19)24/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4577 kcal/mol

Physical Properties
Molecular Weight: 415.896 g/mol	logS: -5.7962	SlogP: 5.59104	Reactive groups: 0

Topological Properties
Globularity: 0.146275	Sterimol/B1: 2.44901	Sterimol/B2: 3.43974	Sterimol/B3: 6.77896
Sterimol/B4: 8.0639	Sterimol/L: 15.9196

Surface and Volume Properties
Accessible surface: 688.225	Positive charged surface: 415.356	Negative charged surface: 267.751	Volume: 384.875
Hydrophobic surface: 650.529	Hydrophilic surface: 37.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.