MMsINC Database Search


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MMsINC code: MMs00713964

Type: Neutral
Formula: C₂₄H₂₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C24H22FN3O/c1-17-6-2-3-7-19(17)16-28-22-9-5-4-8-21(22)27-23(28)14-15-26-24(29)18-10-12-20(25)13-11-18/h2-13H,14-16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.944 kcal/mol

Physical Properties
Molecular Weight: 387.458 g/mol	logS: -6.04271	SlogP: 4.77099	Reactive groups: 0

Topological Properties
Globularity: 0.0636415	Sterimol/B1: 2.29274	Sterimol/B2: 4.82301	Sterimol/B3: 5.07653
Sterimol/B4: 6.9171	Sterimol/L: 18.0024

Surface and Volume Properties
Accessible surface: 657.209	Positive charged surface: 355.283	Negative charged surface: 301.927	Volume: 375.75
Hydrophobic surface: 582.52	Hydrophilic surface: 74.689

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.