MMsINC Database Search


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MMsINC code: MMs00975732

Type: Neutral
Formula: C₂₅H₂₀FN₃O

SMILES:

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

InChI:

InChI=1/C25H20FN3O/c1-3-30-20-11-6-17(7-12-20)24-22-15-27-23-13-8-18(26)14-21(23)25(22)29(28-24)19-9-4-16(2)5-10-19/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.763 kcal/mol

Physical Properties
Molecular Weight: 397.453 g/mol	logS: -7.51568	SlogP: 6.08692	Reactive groups: 0

Topological Properties
Globularity: 0.0253214	Sterimol/B1: 3.10084	Sterimol/B2: 3.29945	Sterimol/B3: 4.81299
Sterimol/B4: 7.51867	Sterimol/L: 19.3909

Surface and Volume Properties
Accessible surface: 671.305	Positive charged surface: 388.676	Negative charged surface: 273.139	Volume: 382.25
Hydrophobic surface: 604.415	Hydrophilic surface: 66.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.