MMsINC Database Search


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MMsINC code: MMs01206533

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1cc(ccc1)C(=O)NCCNc1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C20H19FN4O/c21-15-5-3-4-14(12-15)20(26)23-11-10-22-19-16-6-1-2-7-17(16)24-18(25-19)13-8-9-13/h1-7,12-13H,8-11H2,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6604 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -4.77138	SlogP: 3.4882	Reactive groups: 0

Topological Properties
Globularity: 0.0109815	Sterimol/B1: 2.56313	Sterimol/B2: 2.61792	Sterimol/B3: 3.13666
Sterimol/B4: 9.44884	Sterimol/L: 18.2491

Surface and Volume Properties
Accessible surface: 635.192	Positive charged surface: 369	Negative charged surface: 260.656	Volume: 335.25
Hydrophobic surface: 511.827	Hydrophilic surface: 123.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.