MMsINC Database Search


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MMsINC code: MMs02768655

Type: Neutral
Formula: C₁₇H₁₉FN₂O

SMILES:

Fc1ccc(\N=C\c2cc(N(CC)CC)ccc2O)cc1

InChI:

InChI=1/C17H19FN2O/c1-3-20(4-2)16-9-10-17(21)13(11-16)12-19-15-7-5-14(18)6-8-15/h5-12,21H,3-4H2,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3887 kcal/mol

Physical Properties
Molecular Weight: 286.35 g/mol	logS: -3.82448	SlogP: 4.1281	Reactive groups: 0

Topological Properties
Globularity: 0.0568181	Sterimol/B1: 2.10698	Sterimol/B2: 4.56691	Sterimol/B3: 4.58046
Sterimol/B4: 5.63861	Sterimol/L: 16.7407

Surface and Volume Properties
Accessible surface: 543.269	Positive charged surface: 347.567	Negative charged surface: 195.702	Volume: 289.75
Hydrophobic surface: 432.097	Hydrophilic surface: 111.172

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.