MMsINC Database Search


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MMsINC code: MMs00968554

Type: Neutral
Formula: C₂₅H₂₃FN₄O

SMILES:

Fc1ccccc1N1CCN(CC1)C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C25H23FN4O/c26-21-11-5-7-13-23(21)28-14-16-29(17-15-28)25-27-22-12-6-4-10-20(22)24(31)30(25)18-19-8-2-1-3-9-19/h1-13H,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.636 kcal/mol

Physical Properties
Molecular Weight: 414.484 g/mol	logS: -5.75416	SlogP: 4.5578	Reactive groups: 0

Topological Properties
Globularity: 0.0917085	Sterimol/B1: 2.26345	Sterimol/B2: 2.28451	Sterimol/B3: 5.1427
Sterimol/B4: 11.1137	Sterimol/L: 16.8877

Surface and Volume Properties
Accessible surface: 668.059	Positive charged surface: 398.779	Negative charged surface: 269.28	Volume: 395.375
Hydrophobic surface: 607.136	Hydrophilic surface: 60.923

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.