MMsINC Database Search


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MMsINC code: MMs00852590

Type: Neutral
Formula: C₁₈H₁₅F₂N₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)Nc1cc(F)c(cc1)C

InChI:

InChI=1/C18H15F2N3O2/c1-11-6-7-12(10-15(11)20)21-16(24)8-9-17-22-18(23-25-17)13-4-2-3-5-14(13)19/h2-7,10H,8-9H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5351 kcal/mol

Physical Properties
Molecular Weight: 343.333 g/mol	logS: -5.84754	SlogP: 3.89449	Reactive groups: 0

Topological Properties
Globularity: 0.0287125	Sterimol/B1: 3.38444	Sterimol/B2: 3.44034	Sterimol/B3: 3.53293
Sterimol/B4: 4.55096	Sterimol/L: 20.4096

Surface and Volume Properties
Accessible surface: 601.189	Positive charged surface: 334.762	Negative charged surface: 266.428	Volume: 304.75
Hydrophobic surface: 514.394	Hydrophilic surface: 86.795

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.