MMsINC Database Search


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MMsINC code: MMs01136640

Type: Neutral
Formula: C₂₂H₂₁FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.517 kcal/mol

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

Topological Properties
Globularity: 0.107137	Sterimol/B1: 2.34782	Sterimol/B2: 2.52469	Sterimol/B3: 6.43392
Sterimol/B4: 8.05136	Sterimol/L: 16.8259

Surface and Volume Properties
Accessible surface: 626.084	Positive charged surface: 403.112	Negative charged surface: 217.684	Volume: 359.625
Hydrophobic surface: 579.495	Hydrophilic surface: 46.589

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.