MMsINC Database Search


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MMsINC code: MMs02682532

Type: Neutral
Formula: C₁₉H₂₆FN₃O₂

SMILES:

Fc1ccc(cc1)CN1CCN(CC(=O)NC2CCC(CC2)C)C1=O

InChI:

InChI=1/C19H26FN3O2/c1-14-2-8-17(9-3-14)21-18(24)13-23-11-10-22(19(23)25)12-15-4-6-16(20)7-5-15/h4-7,14,17H,2-3,8-13H2,1H3,(H,21,24)/t14-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0752 kcal/mol

Physical Properties
Molecular Weight: 347.434 g/mol	logS: -3.763	SlogP: 3.0246	Reactive groups: 0

Topological Properties
Globularity: 0.0632955	Sterimol/B1: 2.23335	Sterimol/B2: 4.45768	Sterimol/B3: 4.59461
Sterimol/B4: 5.5308	Sterimol/L: 18.3961

Surface and Volume Properties
Accessible surface: 618.492	Positive charged surface: 438.43	Negative charged surface: 180.062	Volume: 341.25
Hydrophobic surface: 529.278	Hydrophilic surface: 89.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.