MMsINC Database Search


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MMsINC code: MMs00975736

Type: Neutral
Formula: C₂₄H₁₇F₂N₃O

SMILES:

Fc1cc(F)cc2c1ncc1c2n(nc1-c1ccc(OCC)cc1)-c1ccccc1

InChI:

InChI=1/C24H17F2N3O/c1-2-30-18-10-8-15(9-11-18)22-20-14-27-23-19(12-16(25)13-21(23)26)24(20)29(28-22)17-6-4-3-5-7-17/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.03 kcal/mol

Physical Properties
Molecular Weight: 401.416 g/mol	logS: -7.33674	SlogP: 5.9176	Reactive groups: 0

Topological Properties
Globularity: 0.0267151	Sterimol/B1: 3.13641	Sterimol/B2: 3.26635	Sterimol/B3: 5.74679
Sterimol/B4: 6.70355	Sterimol/L: 18.0909

Surface and Volume Properties
Accessible surface: 650.831	Positive charged surface: 355.267	Negative charged surface: 286.074	Volume: 367
Hydrophobic surface: 585.563	Hydrophilic surface: 65.268

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.