MMsINC Database Search


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MMsINC code: MMs03101385

Type: Neutral
Formula: C₂₇H₂₄FN₃O

SMILES:

Fc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C27H24FN3O/c1-19-8-2-7-13-26(19)30-14-16-31(17-15-30)27(32)22-18-25(21-10-3-5-11-23(21)28)29-24-12-6-4-9-20(22)24/h2-13,18H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.69 kcal/mol

Physical Properties
Molecular Weight: 425.507 g/mol	logS: -6.73478	SlogP: 5.31172	Reactive groups: 0

Topological Properties
Globularity: 0.0976546	Sterimol/B1: 3.88886	Sterimol/B2: 4.18768	Sterimol/B3: 4.25535
Sterimol/B4: 9.63844	Sterimol/L: 17.3926

Surface and Volume Properties
Accessible surface: 687.111	Positive charged surface: 403.527	Negative charged surface: 274.8	Volume: 413.875
Hydrophobic surface: 635.084	Hydrophilic surface: 52.027

Pharmacophoric Properties
Hydrogen bond donors: 0	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.