MMsINC Database Search


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MMsINC code: MMs00381403

Type: Neutral
Formula: C₁₇H₂₅FN₆

SMILES:

Fc1ccccc1C(N1CCN(CC1)C)c1nnnn1C(C)(C)C

InChI:

InChI=1/C17H25FN6/c1-17(2,3)24-16(19-20-21-24)15(13-7-5-6-8-14(13)18)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.366 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -2.02398	SlogP: 2.311	Reactive groups: 0

Topological Properties
Globularity: 0.219616	Sterimol/B1: 3.0681	Sterimol/B2: 4.84058	Sterimol/B3: 5.69247
Sterimol/B4: 6.40871	Sterimol/L: 14.0581

Surface and Volume Properties
Accessible surface: 544.485	Positive charged surface: 366.164	Negative charged surface: 144.756	Volume: 321.5
Hydrophobic surface: 471.687	Hydrophilic surface: 72.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00381405
ASINEX-ZINC04850234