MMsINC Database Search


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MMsINC code: MMs00674969

Type: Neutral
Formula: C₂₂H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C22H25FN2O3/c1-28-20-8-2-16(3-9-20)10-13-24-21(26)17-11-14-25(15-12-17)22(27)18-4-6-19(23)7-5-18/h2-9,17H,10-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6898 kcal/mol

Physical Properties
Molecular Weight: 384.451 g/mol	logS: -4.08118	SlogP: 3.04537	Reactive groups: 0

Topological Properties
Globularity: 0.0389835	Sterimol/B1: 3.46984	Sterimol/B2: 4.05329	Sterimol/B3: 5.10965
Sterimol/B4: 5.13083	Sterimol/L: 21.1921

Surface and Volume Properties
Accessible surface: 678.924	Positive charged surface: 449.068	Negative charged surface: 229.856	Volume: 369.25
Hydrophobic surface: 595.713	Hydrophilic surface: 83.211

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.