MMsINC Database Search


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MMsINC code: MMs00904572

Type: Neutral
Formula: C₂₁H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCCc1cc(ccc1)C

InChI:

InChI=1/C21H23FN2O2/c1-15-3-2-4-16(13-15)11-12-23-21(26)19-9-10-20(25)24(19)14-17-5-7-18(22)8-6-17/h2-8,13,19H,9-12,14H2,1H3,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9998 kcal/mol

Physical Properties
Molecular Weight: 354.425 g/mol	logS: -4.42839	SlogP: 3.25039	Reactive groups: 0

Topological Properties
Globularity: 0.0497033	Sterimol/B1: 3.30472	Sterimol/B2: 3.79448	Sterimol/B3: 4.83279
Sterimol/B4: 6.01593	Sterimol/L: 18.2409

Surface and Volume Properties
Accessible surface: 643.197	Positive charged surface: 387.781	Negative charged surface: 255.415	Volume: 348.25
Hydrophobic surface: 572.35	Hydrophilic surface: 70.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.