MMsINC Database Search


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MMsINC code: MMs01197083

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1cc(ccc1)-c1nc(C)c(C)c(n1)N1CCN(CC1)C(=O)CCc1ccccc1

InChI:

InChI=1/C25H27FN4O/c1-18-19(2)27-24(21-9-6-10-22(26)17-21)28-25(18)30-15-13-29(14-16-30)23(31)12-11-20-7-4-3-5-8-20/h3-10,17H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.01 kcal/mol

Physical Properties
Molecular Weight: 418.516 g/mol	logS: -5.90762	SlogP: 4.18091	Reactive groups: 0

Topological Properties
Globularity: 0.065158	Sterimol/B1: 2.07115	Sterimol/B2: 3.18784	Sterimol/B3: 5.05507
Sterimol/B4: 10.749	Sterimol/L: 18.3745

Surface and Volume Properties
Accessible surface: 723.771	Positive charged surface: 454.58	Negative charged surface: 264.339	Volume: 414.75
Hydrophobic surface: 668.162	Hydrophilic surface: 55.609

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.