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MMsINC code: MMs01673520

Type: Neutral
Formula: C₂₁H₂₃ClFN₃O₂

SMILES:

Clc1cccc(F)c1CN(C(=O)CN1CCN(CC1)C(=O)c1ccccc1)C

InChI:

InChI=1/C21H23ClFN3O2/c1-24(14-17-18(22)8-5-9-19(17)23)20(27)15-25-10-12-26(13-11-25)21(28)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.753 kcal/mol

Physical Properties
Molecular Weight: 403.885 g/mol	logS: -4.3355	SlogP: 3.1619	Reactive groups: 0

Topological Properties
Globularity: 0.0760653	Sterimol/B1: 2.18933	Sterimol/B2: 2.54517	Sterimol/B3: 5.71942
Sterimol/B4: 6.8473	Sterimol/L: 18.7769

Surface and Volume Properties
Accessible surface: 647.215	Positive charged surface: 409.359	Negative charged surface: 237.856	Volume: 372.5
Hydrophobic surface: 592.057	Hydrophilic surface: 55.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01673521
ENAMINE-ZINC06558247