MMsINC Database Search


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MMsINC code: MMs00904455

Type: Neutral
Formula: C₁₆H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCCCOC

InChI:

InChI=1/C16H21FN2O3/c1-22-10-2-9-18-16(21)14-7-8-15(20)19(14)11-12-3-5-13(17)6-4-12/h3-6,14H,2,7-11H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2195 kcal/mol

Physical Properties
Molecular Weight: 308.353 g/mol	logS: -2.46951	SlogP: 1.7358	Reactive groups: 0

Topological Properties
Globularity: 0.0559094	Sterimol/B1: 3.76981	Sterimol/B2: 3.7985	Sterimol/B3: 3.95595
Sterimol/B4: 5.85669	Sterimol/L: 18.4392

Surface and Volume Properties
Accessible surface: 579.109	Positive charged surface: 400.805	Negative charged surface: 178.303	Volume: 294.5
Hydrophobic surface: 497.542	Hydrophilic surface: 81.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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.