MMsINC Database Search


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MMsINC code: MMs02712100

Type: Neutral
Formula: C₁₆H₁₇FN₂O₂

SMILES:

Fc1cc(NC(=O)Nc2ccc(OCC)cc2)ccc1C

InChI:

InChI=1/C16H17FN2O2/c1-3-21-14-8-6-12(7-9-14)18-16(20)19-13-5-4-11(2)15(17)10-13/h4-10H,3H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3579 kcal/mol

Physical Properties
Molecular Weight: 288.322 g/mol	logS: -4.08509	SlogP: 4.17682	Reactive groups: 0

Topological Properties
Globularity: 0.0204277	Sterimol/B1: 2.74382	Sterimol/B2: 2.84461	Sterimol/B3: 3.09692
Sterimol/B4: 5.11319	Sterimol/L: 18.8027

Surface and Volume Properties
Accessible surface: 547.127	Positive charged surface: 341.496	Negative charged surface: 205.632	Volume: 276.875
Hydrophobic surface: 457.504	Hydrophilic surface: 89.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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.