MMsINC Database Search


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MMsINC code: MMs02101230

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O

SMILES:

Fc1cccc(F)c1C(=O)Nc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C17H16F2N2O/c18-14-4-3-5-15(19)16(14)17(22)20-12-6-8-13(9-7-12)21-10-1-2-11-21/h3-9H,1-2,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.705 kcal/mol

Physical Properties
Molecular Weight: 302.324 g/mol	logS: -4.42462	SlogP: 3.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0350407	Sterimol/B1: 2.70503	Sterimol/B2: 3.38882	Sterimol/B3: 3.64628
Sterimol/B4: 3.72839	Sterimol/L: 17.3159

Surface and Volume Properties
Accessible surface: 536.331	Positive charged surface: 315.647	Negative charged surface: 220.684	Volume: 276.875
Hydrophobic surface: 483.134	Hydrophilic surface: 53.197

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