MMsINC Database Search


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MMsINC code: MMs00904475

Type: Neutral
Formula: C₁₈H₁₇F₂N₃O

SMILES:

Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCC)ccc1F

InChI:

InChI=1/C18H17F2N3O/c1-2-3-8-21-18(24)12-4-7-17-16(9-12)22-11-23(17)13-5-6-14(19)15(20)10-13/h4-7,9-11H,2-3,8H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9928 kcal/mol

Physical Properties
Molecular Weight: 329.35 g/mol	logS: -5.30274	SlogP: 3.8336	Reactive groups: 0

Topological Properties
Globularity: 0.0216897	Sterimol/B1: 2.93576	Sterimol/B2: 3.07407	Sterimol/B3: 3.28831
Sterimol/B4: 6.62649	Sterimol/L: 18.546

Surface and Volume Properties
Accessible surface: 585.952	Positive charged surface: 339.823	Negative charged surface: 246.129	Volume: 303.5
Hydrophobic surface: 489.418	Hydrophilic surface: 96.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.