MMsINC Database Search


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MMsINC code: MMs00239730

Type: Neutral
Formula: C₁₇H₁₈FN₃O

SMILES:

Fc1ccc(Nc2ncccc2C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H18FN3O/c18-13-6-8-14(9-7-13)20-16-15(5-4-10-19-16)17(22)21-11-2-1-3-12-21/h4-10H,1-3,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2114 kcal/mol

Physical Properties
Molecular Weight: 299.349 g/mol	logS: -3.14759	SlogP: 3.5904	Reactive groups: 0

Topological Properties
Globularity: 0.128244	Sterimol/B1: 2.51469	Sterimol/B2: 3.55554	Sterimol/B3: 4.43324
Sterimol/B4: 7.66632	Sterimol/L: 14.6328

Surface and Volume Properties
Accessible surface: 530.95	Positive charged surface: 351.481	Negative charged surface: 179.469	Volume: 285.25
Hydrophobic surface: 491.052	Hydrophilic surface: 39.898

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.