MMsINC Database Search


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MMsINC code: MMs00556572

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccccc1N1CC(CC1=O)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H17FN2O2/c1-12-5-4-6-14(9-12)20-18(23)13-10-17(22)21(11-13)16-8-3-2-7-15(16)19/h2-9,13H,10-11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8122 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -4.03355	SlogP: 3.12572	Reactive groups: 0

Topological Properties
Globularity: 0.0817671	Sterimol/B1: 2.49061	Sterimol/B2: 4.54989	Sterimol/B3: 5.13611
Sterimol/B4: 5.25217	Sterimol/L: 16.7497

Surface and Volume Properties
Accessible surface: 553.907	Positive charged surface: 325.788	Negative charged surface: 228.118	Volume: 293.375
Hydrophobic surface: 490.249	Hydrophilic surface: 63.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.