MMsINC Database Search


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MMsINC code: MMs02699085

Type: Neutral
Formula: C₁₇H₁₇FN₂O

SMILES:

Fc1ccc(\N=C\c2ccc(N3CCOCC3)cc2)cc1

InChI:

InChI=1/C17H17FN2O/c18-15-3-5-16(6-4-15)19-13-14-1-7-17(8-2-14)20-9-11-21-12-10-20/h1-8,13H,9-12H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.371 kcal/mol

Physical Properties
Molecular Weight: 284.334 g/mol	logS: -3.82349	SlogP: 3.4129	Reactive groups: 0

Topological Properties
Globularity: 0.0212864	Sterimol/B1: 2.11559	Sterimol/B2: 2.40196	Sterimol/B3: 3.6977
Sterimol/B4: 5.31575	Sterimol/L: 17.6336

Surface and Volume Properties
Accessible surface: 536.17	Positive charged surface: 351.268	Negative charged surface: 184.902	Volume: 277.125
Hydrophobic surface: 495.48	Hydrophilic surface: 40.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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.