MMsINC Database Search


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MMsINC code: MMs01137143

Type: Neutral
Formula: C₂₂H₂₂FN₅O

SMILES:

Fc1ccccc1NC(=O)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C22H22FN5O/c1-27(2)21-16-14-28(22(29)25-19-11-7-6-10-17(19)23)13-12-18(16)24-20(26-21)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.824 kcal/mol

Physical Properties
Molecular Weight: 391.45 g/mol	logS: -5.54906	SlogP: 4.20527	Reactive groups: 0

Topological Properties
Globularity: 0.0806509	Sterimol/B1: 2.38925	Sterimol/B2: 2.55577	Sterimol/B3: 5.75488
Sterimol/B4: 7.85657	Sterimol/L: 19.3244

Surface and Volume Properties
Accessible surface: 659.534	Positive charged surface: 436.192	Negative charged surface: 217.803	Volume: 370.25
Hydrophobic surface: 609.236	Hydrophilic surface: 50.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.