MMsINC Database Search


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MMsINC code: MMs00906542

Type: Neutral
Formula: C₂₂H₂₉FN₂O₂

SMILES:

Fc1ccc(cc1)C1N(C2CCCC2)C(=O)CN(C1=O)C1CCCCCC1

InChI:

InChI=1/C22H29FN2O2/c23-17-13-11-16(12-14-17)21-22(27)24(18-7-3-1-2-4-8-18)15-20(26)25(21)19-9-5-6-10-19/h11-14,18-19,21H,1-10,15H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.388 kcal/mol

Physical Properties
Molecular Weight: 372.484 g/mol	logS: -4.8777	SlogP: 4.2985	Reactive groups: 0

Topological Properties
Globularity: 0.138586	Sterimol/B1: 2.43815	Sterimol/B2: 4.65263	Sterimol/B3: 5.88342
Sterimol/B4: 6.49699	Sterimol/L: 15.0232

Surface and Volume Properties
Accessible surface: 584.642	Positive charged surface: 395.69	Negative charged surface: 188.952	Volume: 364
Hydrophobic surface: 532.407	Hydrophilic surface: 52.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.