MMsINC Database Search


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MMsINC code: MMs00670723

Type: Neutral
Formula: C₂₂H₂₁FN₆O

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C22H21FN6O/c1-30-17-8-6-16(7-9-17)29-22-18(14-26-29)21(24-15-25-22)28-12-10-27(11-13-28)20-5-3-2-4-19(20)23/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=230.798 kcal/mol

Physical Properties
Molecular Weight: 404.449 g/mol	logS: -5.50745	SlogP: 3.2898	Reactive groups: 0

Topological Properties
Globularity: 0.0264319	Sterimol/B1: 3.60706	Sterimol/B2: 4.09038	Sterimol/B3: 4.59048
Sterimol/B4: 4.73795	Sterimol/L: 22.4657

Surface and Volume Properties
Accessible surface: 668.607	Positive charged surface: 463.664	Negative charged surface: 200.412	Volume: 374.625
Hydrophobic surface: 575.396	Hydrophilic surface: 93.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.