MMsINC Database Search


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MMsINC code: MMs00975695

Type: Neutral
Formula: C₂₅H₂₀FN₃

SMILES:

Fc1cc2c3n(nc(c3cnc2cc1)-c1ccc(cc1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C25H20FN3/c1-3-17-6-8-18(9-7-17)24-22-15-27-23-13-10-19(26)14-21(23)25(22)29(28-24)20-11-4-16(2)5-12-20/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.824 kcal/mol

Physical Properties
Molecular Weight: 381.454 g/mol	logS: -8.12723	SlogP: 6.25059	Reactive groups: 0

Topological Properties
Globularity: 0.0338281	Sterimol/B1: 2.41741	Sterimol/B2: 4.02318	Sterimol/B3: 4.51259
Sterimol/B4: 8.17389	Sterimol/L: 17.9926

Surface and Volume Properties
Accessible surface: 646.232	Positive charged surface: 368.291	Negative charged surface: 269.113	Volume: 372
Hydrophobic surface: 587.043	Hydrophilic surface: 59.189

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.