MMsINC Database Search


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MMsINC code: MMs00885296

Type: Neutral
Formula: C₂₆H₂₁FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3Nc2ccc(cc2)CC)-c2ccccc2)cc1

InChI:

InChI=1/C26H21FN4/c1-2-18-8-12-21(13-9-18)30-25-24-23(19-6-4-3-5-7-19)16-31(26(24)29-17-28-25)22-14-10-20(27)11-15-22/h3-17H,2H2,1H3,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.947 kcal/mol

Physical Properties
Molecular Weight: 408.48 g/mol	logS: -9.17465	SlogP: 6.53257	Reactive groups: 0

Topological Properties
Globularity: 0.0444113	Sterimol/B1: 2.54573	Sterimol/B2: 4.04428	Sterimol/B3: 4.11848
Sterimol/B4: 8.54584	Sterimol/L: 19.7329

Surface and Volume Properties
Accessible surface: 696.297	Positive charged surface: 405.327	Negative charged surface: 286.399	Volume: 398.875
Hydrophobic surface: 615.215	Hydrophilic surface: 81.082

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.