MMsINC Database Search


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MMsINC code: MMs01059035

Type: Neutral
Formula: C₂₂H₁₉FN₄O

SMILES:

Fc1ccc(cc1)CNC(=O)CCc1ccc(-n2c3ncccc3nc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5412 kcal/mol

Physical Properties
Molecular Weight: 374.419 g/mol	logS: -5.65377	SlogP: 4.07497	Reactive groups: 0

Topological Properties
Globularity: 0.0452204	Sterimol/B1: 3.44843	Sterimol/B2: 3.50896	Sterimol/B3: 4.99616
Sterimol/B4: 5.07372	Sterimol/L: 21.6289

Surface and Volume Properties
Accessible surface: 670.768	Positive charged surface: 414.859	Negative charged surface: 255.909	Volume: 356.375
Hydrophobic surface: 582.942	Hydrophilic surface: 87.826

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.