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MMsINC code: MMs00392756

Type: Neutral
Formula: C₂₂H₂₃ClFN₃O₂

SMILES:

Clc1nc2c(cc1CN(CCOC)C(=O)Nc1ccccc1F)c(cc(c2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8081 kcal/mol

Physical Properties
Molecular Weight: 415.896 g/mol	logS: -6.10965	SlogP: 5.59104	Reactive groups: 0

Topological Properties
Globularity: 0.137738	Sterimol/B1: 4.15878	Sterimol/B2: 5.18068	Sterimol/B3: 5.19913
Sterimol/B4: 6.47377	Sterimol/L: 16.3359

Surface and Volume Properties
Accessible surface: 670.093	Positive charged surface: 397.605	Negative charged surface: 267.298	Volume: 385.625
Hydrophobic surface: 625.567	Hydrophilic surface: 44.526

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.