MMsINC Database Search


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MMsINC code: MMs00884131

Type: Neutral
Formula: C₂₅H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C=C2C(=NN=C2c2ccccc2)c2c1cc1OCCOc1c2

InChI:

InChI=1/C25H18FN3O2/c26-18-8-6-16(7-9-18)14-29-15-20-24(17-4-2-1-3-5-17)27-28-25(20)19-12-22-23(13-21(19)29)31-11-10-30-22/h1-9,12-13,15H,10-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.921 kcal/mol

Physical Properties
Molecular Weight: 411.436 g/mol	logS: -6.91023	SlogP: 4.9744	Reactive groups: 0

Topological Properties
Globularity: 0.0538836	Sterimol/B1: 3.57323	Sterimol/B2: 3.89832	Sterimol/B3: 4.45653
Sterimol/B4: 7.74108	Sterimol/L: 17.5352

Surface and Volume Properties
Accessible surface: 646.148	Positive charged surface: 371.016	Negative charged surface: 275.132	Volume: 378.25
Hydrophobic surface: 560.614	Hydrophilic surface: 85.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.