MMsINC Database Search


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MMsINC code: MMs01319043

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1cc(ccc1)\C=C\C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H18FN3O/c19-16-5-3-4-15(14-16)7-8-18(23)22-12-10-21(11-13-22)17-6-1-2-9-20-17/h1-9,14H,10-13H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.38 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -3.14953	SlogP: 2.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0338617	Sterimol/B1: 2.84652	Sterimol/B2: 3.27915	Sterimol/B3: 3.63766
Sterimol/B4: 6.59717	Sterimol/L: 18.0694

Surface and Volume Properties
Accessible surface: 565.414	Positive charged surface: 354.08	Negative charged surface: 211.334	Volume: 300.25
Hydrophobic surface: 509.96	Hydrophilic surface: 55.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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.