MMsINC Database Search


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MMsINC code: MMs03653664

Type: Neutral
Formula: C₂₂H₂₃FN₄O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C2=NN(c3ccccc3C)C(=O)CC2)cc1

InChI:

InChI=1/C22H23FN4O2/c1-16-4-2-3-5-20(16)27-21(28)11-10-19(24-27)22(29)26-14-12-25(13-15-26)18-8-6-17(23)7-9-18/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.426 kcal/mol

Physical Properties
Molecular Weight: 394.45 g/mol	logS: -4.32432	SlogP: 2.96572	Reactive groups: 0

Topological Properties
Globularity: 0.140755	Sterimol/B1: 2.36182	Sterimol/B2: 5.61813	Sterimol/B3: 5.74254
Sterimol/B4: 6.49783	Sterimol/L: 15.574

Surface and Volume Properties
Accessible surface: 639.676	Positive charged surface: 386.268	Negative charged surface: 253.409	Volume: 369.5
Hydrophobic surface: 563.14	Hydrophilic surface: 76.536

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.