MMsINC Database Search


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MMsINC code: MMs03384169

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂

SMILES:

Fc1cc2c([nH]cc2CC(N)C(OCCCCC)=O)cc1

InChI:

InChI=1/C16H21FN2O2/c1-2-3-4-7-21-16(20)14(18)8-11-10-19-15-6-5-12(17)9-13(11)15/h5-6,9-10,14,19H,2-4,7-8,18H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6662 kcal/mol

Physical Properties
Molecular Weight: 292.354 g/mol	logS: -3.66374	SlogP: 2.91017	Reactive groups: 0

Topological Properties
Globularity: 0.0205849	Sterimol/B1: 2.54112	Sterimol/B2: 3.44268	Sterimol/B3: 4.33627
Sterimol/B4: 4.39362	Sterimol/L: 19.2928

Surface and Volume Properties
Accessible surface: 568.189	Positive charged surface: 373.314	Negative charged surface: 191.874	Volume: 288.375
Hydrophobic surface: 426.94	Hydrophilic surface: 141.249

Pharmacophoric Properties
Hydrogen bond donors: 2	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.