MMsINC Database Search


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MMsINC code: MMs00180360

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1cc(ccc1)CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C18H18FN3O/c1-22-17(14-6-4-8-16(10-14)23-2)12-21-18(22)20-11-13-5-3-7-15(19)9-13/h3-10,12H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6878 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.78975	SlogP: 4.4725	Reactive groups: 0

Topological Properties
Globularity: 0.0364088	Sterimol/B1: 3.44597	Sterimol/B2: 3.6266	Sterimol/B3: 4.00902
Sterimol/B4: 5.95395	Sterimol/L: 17.715

Surface and Volume Properties
Accessible surface: 571.854	Positive charged surface: 384.898	Negative charged surface: 186.957	Volume: 301.375
Hydrophobic surface: 521.79	Hydrophilic surface: 50.064

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.