MMsINC Database Search


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MMsINC code: MMs02711767

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(OCC(O)Cn2cc(nc2)-c2ccccc2)cc1

InChI:

InChI=1/C18H17FN2O2/c19-15-6-8-17(9-7-15)23-12-16(22)10-21-11-18(20-13-21)14-4-2-1-3-5-14/h1-9,11,13,16,22H,10,12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6727 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -4.21545	SlogP: 3.3955	Reactive groups: 0

Topological Properties
Globularity: 0.0417403	Sterimol/B1: 3.05764	Sterimol/B2: 3.5211	Sterimol/B3: 3.72201
Sterimol/B4: 5.64701	Sterimol/L: 19.7769

Surface and Volume Properties
Accessible surface: 582.926	Positive charged surface: 342.793	Negative charged surface: 240.133	Volume: 300
Hydrophobic surface: 517.415	Hydrophilic surface: 65.511

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.