MMsINC Database Search


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MMsINC code: MMs00978944

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O

SMILES:

Fc1cc(ccc1)C1N2C(CCC2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C18H16F2N2O/c19-13-6-8-15(9-7-13)22-17(12-3-1-4-14(20)11-12)21-10-2-5-16(21)18(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.013 kcal/mol

Physical Properties
Molecular Weight: 314.335 g/mol	logS: -4.31868	SlogP: 3.5701	Reactive groups: 0

Topological Properties
Globularity: 0.196153	Sterimol/B1: 2.4175	Sterimol/B2: 3.25514	Sterimol/B3: 4.77516
Sterimol/B4: 8.78434	Sterimol/L: 12.7359

Surface and Volume Properties
Accessible surface: 498.778	Positive charged surface: 283.549	Negative charged surface: 215.229	Volume: 281.5
Hydrophobic surface: 461.395	Hydrophilic surface: 37.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.