MMsINC Database Search


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MMsINC code: MMs02102190

Type: Neutral
Formula: C₂₆H₂₅FN₂O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)\C(=C\c1ccccc1OC)\c1ccccc1

InChI:

InChI=1/C26H25FN2O2/c1-31-25-14-8-5-11-21(25)19-22(20-9-3-2-4-10-20)26(30)29-17-15-28(16-18-29)24-13-7-6-12-23(24)27/h2-14,19H,15-18H2,1H3/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.404 kcal/mol

Physical Properties
Molecular Weight: 416.496 g/mol	logS: -5.92428	SlogP: 4.7237	Reactive groups: 0

Topological Properties
Globularity: 0.110092	Sterimol/B1: 2.34783	Sterimol/B2: 4.42418	Sterimol/B3: 4.67797
Sterimol/B4: 9.59598	Sterimol/L: 17.794

Surface and Volume Properties
Accessible surface: 686.308	Positive charged surface: 442.476	Negative charged surface: 243.833	Volume: 408.875
Hydrophobic surface: 642.991	Hydrophilic surface: 43.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.