MMsINC Database Search


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MMsINC code: MMs01516507

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₂

SMILES:

Fc1cccc(F)c1\C=N\NC(=O)COc1ccc(cc1)CC

InChI:

InChI=1/C17H16F2N2O2/c1-2-12-6-8-13(9-7-12)23-11-17(22)21-20-10-14-15(18)4-3-5-16(14)19/h3-10H,2,11H2,1H3,(H,21,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1695 kcal/mol

Physical Properties
Molecular Weight: 318.323 g/mol	logS: -5.19407	SlogP: 3.05627	Reactive groups: 0

Topological Properties
Globularity: 0.00954927	Sterimol/B1: 2.04017	Sterimol/B2: 3.58639	Sterimol/B3: 3.66611
Sterimol/B4: 4.61801	Sterimol/L: 20.746

Surface and Volume Properties
Accessible surface: 589.721	Positive charged surface: 348.538	Negative charged surface: 241.184	Volume: 292
Hydrophobic surface: 473.92	Hydrophilic surface: 115.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.