MMsINC Database Search


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MMsINC code: MMs01562801

Type: Neutral
Formula: C₂₁H₂₃ClFN₃O₃

SMILES:

Clc1cccc(F)c1CC(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)C

InChI:

InChI=1/C21H23ClFN3O3/c1-25(21(28)13-17-18(22)3-2-4-19(17)23)14-20(27)24-15-5-7-16(8-6-15)26-9-11-29-12-10-26/h2-8H,9-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.539 kcal/mol

Physical Properties
Molecular Weight: 419.884 g/mol	logS: -4.73108	SlogP: 2.95527	Reactive groups: 0

Topological Properties
Globularity: 0.0367653	Sterimol/B1: 2.24864	Sterimol/B2: 2.28765	Sterimol/B3: 4.68881
Sterimol/B4: 8.28397	Sterimol/L: 19.738

Surface and Volume Properties
Accessible surface: 683.432	Positive charged surface: 444.78	Negative charged surface: 238.652	Volume: 380.25
Hydrophobic surface: 599.08	Hydrophilic surface: 84.352

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.