MMsINC Database Search


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MMsINC code: MMs01920505

Type: Neutral
Formula: C₂₂H₂₂FN₅O₂

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1cc(OC)c(OC)cc12

InChI:

InChI=1/C22H22FN5O2/c1-29-18-11-14-16(12-19(18)30-2)26-21-20(14)24-13-25-22(21)28-9-7-27(8-10-28)17-6-4-3-5-15(17)23/h3-6,11-13,26H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.712 kcal/mol

Physical Properties
Molecular Weight: 407.449 g/mol	logS: -4.89812	SlogP: 3.594	Reactive groups: 0

Topological Properties
Globularity: 0.0310778	Sterimol/B1: 3.56902	Sterimol/B2: 3.64006	Sterimol/B3: 5.21067
Sterimol/B4: 7.32236	Sterimol/L: 20.0462

Surface and Volume Properties
Accessible surface: 675.342	Positive charged surface: 495.056	Negative charged surface: 173.746	Volume: 377
Hydrophobic surface: 558.276	Hydrophilic surface: 117.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.