MMsINC Database Search


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MMsINC code: MMs01005871

Type: Neutral
Formula: C₂₂H₁₉FN₄O

SMILES:

Fc1ccc(cc1)CNC(=O)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C22H19FN4O/c23-17-10-8-16(9-11-17)15-25-21(28)13-12-20-26-19-7-4-14-24-22(19)27(20)18-5-2-1-3-6-18/h1-11,14H,12-13,15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2083 kcal/mol

Physical Properties
Molecular Weight: 374.419 g/mol	logS: -5.48559	SlogP: 4.07497	Reactive groups: 0

Topological Properties
Globularity: 0.0702798	Sterimol/B1: 2.5451	Sterimol/B2: 3.51326	Sterimol/B3: 4.45073
Sterimol/B4: 9.62367	Sterimol/L: 18.1141

Surface and Volume Properties
Accessible surface: 661.715	Positive charged surface: 392.822	Negative charged surface: 268.893	Volume: 357
Hydrophobic surface: 580.707	Hydrophilic surface: 81.008

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.