MMsINC Database Search


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MMsINC code: MMs02640566

Type: Neutral
Formula: C₂₀H₁₉F₂N₃

SMILES:

FC(F)c1nc(nc(c1)-c1ccc(cc1)C)NCCc1ccccc1

InChI:

InChI=1/C20H19F2N3/c1-14-7-9-16(10-8-14)17-13-18(19(21)22)25-20(24-17)23-12-11-15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.766 kcal/mol

Physical Properties
Molecular Weight: 339.389 g/mol	logS: -6.039	SlogP: 5.13969	Reactive groups: 0

Topological Properties
Globularity: 0.0292957	Sterimol/B1: 2.92473	Sterimol/B2: 3.61428	Sterimol/B3: 3.63014
Sterimol/B4: 7.44464	Sterimol/L: 19.7419

Surface and Volume Properties
Accessible surface: 628.823	Positive charged surface: 349.351	Negative charged surface: 274.162	Volume: 328.75
Hydrophobic surface: 503.434	Hydrophilic surface: 125.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.