MMsINC Database Search


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MMsINC code: MMs01152271

Type: Neutral
Formula: C₂₄H₂₀FN₃O

SMILES:

Fc1ccccc1-n1c(cc(C(=O)NCc2cccnc2)c1C)-c1ccccc1

InChI:

InChI=1/C24H20FN3O/c1-17-20(24(29)27-16-18-8-7-13-26-15-18)14-23(19-9-3-2-4-10-19)28(17)22-12-6-5-11-21(22)25/h2-15H,16H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.786 kcal/mol

Physical Properties
Molecular Weight: 385.442 g/mol	logS: -5.20541	SlogP: 5.18322	Reactive groups: 0

Topological Properties
Globularity: 0.0558856	Sterimol/B1: 1.98931	Sterimol/B2: 3.65415	Sterimol/B3: 3.89567
Sterimol/B4: 9.80923	Sterimol/L: 17.8508

Surface and Volume Properties
Accessible surface: 658.212	Positive charged surface: 387.785	Negative charged surface: 270.427	Volume: 374.125
Hydrophobic surface: 594.538	Hydrophilic surface: 63.674

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: 1

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Ions/Tautomers related molecules: no related molecules available.