MMsINC Database Search


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MMsINC code: MMs00180343

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccccc1CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C18H18FN3O/c1-22-17(13-7-5-8-15(10-13)23-2)12-21-18(22)20-11-14-6-3-4-9-16(14)19/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)=63.0731 kcal/mol

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

Topological Properties
Globularity: 0.0367076	Sterimol/B1: 3.3979	Sterimol/B2: 3.52505	Sterimol/B3: 3.90027
Sterimol/B4: 6.00923	Sterimol/L: 17.7109

Surface and Volume Properties
Accessible surface: 572.657	Positive charged surface: 385.445	Negative charged surface: 187.212	Volume: 302
Hydrophobic surface: 523.801	Hydrophilic surface: 48.856

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.