MMsINC Database Search


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MMsINC code: MMs03067733

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H25FN2O2/c1-23(2)19-9-5-16(6-10-19)20(15-3-7-18(22)8-4-15)24-13-11-17(12-14-24)21(25)26/h3-10,17,20H,11-14H2,1-2H3,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7854 kcal/mol

Physical Properties
Molecular Weight: 356.441 g/mol	logS: -3.55132	SlogP: 3.8732	Reactive groups: 0

Topological Properties
Globularity: 0.147106	Sterimol/B1: 3.22881	Sterimol/B2: 4.63659	Sterimol/B3: 5.07377
Sterimol/B4: 8.36326	Sterimol/L: 15.9937

Surface and Volume Properties
Accessible surface: 610.581	Positive charged surface: 430.666	Negative charged surface: 179.915	Volume: 351.875
Hydrophobic surface: 519.651	Hydrophilic surface: 90.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.