MMsINC Database Search


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MMsINC code: MMs01174554

Type: Neutral
Formula: C₂₂H₂₁FN₄O

SMILES:

Fc1ccccc1C(=O)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C22H21FN4O/c1-26(2)21-17-14-27(22(28)16-10-6-7-11-18(16)23)13-12-19(17)24-20(25-21)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.35 kcal/mol

Physical Properties
Molecular Weight: 376.435 g/mol	logS: -5.65188	SlogP: 3.81357	Reactive groups: 0

Topological Properties
Globularity: 0.10778	Sterimol/B1: 2.40015	Sterimol/B2: 2.41435	Sterimol/B3: 6.41518
Sterimol/B4: 8.15528	Sterimol/L: 16.7295

Surface and Volume Properties
Accessible surface: 622.35	Positive charged surface: 406.961	Negative charged surface: 210.214	Volume: 358.5
Hydrophobic surface: 577.22	Hydrophilic surface: 45.13

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.