MMsINC Database Search


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MMsINC code: MMs01190661

Type: Neutral
Formula: C₂₅H₂₇F₂N₃O

SMILES:

Fc1cc(ccc1F)Cn1c(C(=O)N2CCN(CC2)c2ccccc2C)c(cc1C)C

InChI:

InChI=1/C25H27F2N3O/c1-17-6-4-5-7-23(17)28-10-12-29(13-11-28)25(31)24-18(2)14-19(3)30(24)16-20-8-9-21(26)22(27)15-20/h4-9,14-15H,10-13,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.417 kcal/mol

Physical Properties
Molecular Weight: 423.507 g/mol	logS: -4.77795	SlogP: 4.96866	Reactive groups: 0

Topological Properties
Globularity: 0.111362	Sterimol/B1: 2.37338	Sterimol/B2: 3.19531	Sterimol/B3: 6.01467
Sterimol/B4: 7.37177	Sterimol/L: 18.5145

Surface and Volume Properties
Accessible surface: 672.57	Positive charged surface: 400.938	Negative charged surface: 271.632	Volume: 412.25
Hydrophobic surface: 637.895	Hydrophilic surface: 34.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.