MMsINC Database Search


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MMsINC code: MMs03532654

Type: Neutral
Formula: C₁₇H₁₈F₃N₃

SMILES:

FC(F)(F)c1ccccc1C(N1CCNCC1)c1ncccc1

InChI:

InChI=1/C17H18F3N3/c18-17(19,20)14-6-2-1-5-13(14)16(15-7-3-4-8-22-15)23-11-9-21-10-12-23/h1-8,16,21H,9-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.453 kcal/mol

Physical Properties
Molecular Weight: 321.346 g/mol	logS: -2.89134	SlogP: 3.502	Reactive groups: 0

Topological Properties
Globularity: 0.336776	Sterimol/B1: 2.55225	Sterimol/B2: 3.11608	Sterimol/B3: 6.28701
Sterimol/B4: 8.35337	Sterimol/L: 11.4711

Surface and Volume Properties
Accessible surface: 513.003	Positive charged surface: 325.311	Negative charged surface: 187.692	Volume: 289
Hydrophobic surface: 406.062	Hydrophilic surface: 106.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03532655
PUBCHEM-ZINC06080036