MMsINC Database Search


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MMsINC code: MMs00367276

Type: Neutral
Formula: C₁₆H₁₉FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NC2CCCC2)cc1

InChI:

InChI=1/C16H19FN2O2/c17-12-5-7-14(8-6-12)19-10-11(9-15(19)20)16(21)18-13-3-1-2-4-13/h5-8,11,13H,1-4,9-10H2,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8816 kcal/mol

Physical Properties
Molecular Weight: 290.338 g/mol	logS: -2.69169	SlogP: 2.2374	Reactive groups: 0

Topological Properties
Globularity: 0.0429518	Sterimol/B1: 3.14108	Sterimol/B2: 3.39575	Sterimol/B3: 3.50538
Sterimol/B4: 5.06241	Sterimol/L: 17.3128

Surface and Volume Properties
Accessible surface: 522.695	Positive charged surface: 332.58	Negative charged surface: 190.116	Volume: 275.875
Hydrophobic surface: 452.501	Hydrophilic surface: 70.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.