MMsINC Database Search


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MMsINC code: MMs00252703

Type: Neutral
Formula: C₂₀H₁₉F₃N₄O

SMILES:

FC(F)(F)c1cc2nnn(c2cc1)C1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C20H19F3N4O/c21-20(22,23)15-6-7-18-17(13-15)24-25-27(18)16-8-10-26(11-9-16)19(28)12-14-4-2-1-3-5-14/h1-7,13,16H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9827 kcal/mol

Physical Properties
Molecular Weight: 388.393 g/mol	logS: -4.55555	SlogP: 4.26327	Reactive groups: 0

Topological Properties
Globularity: 0.0381774	Sterimol/B1: 3.62798	Sterimol/B2: 3.67663	Sterimol/B3: 3.69697
Sterimol/B4: 4.09778	Sterimol/L: 20.2884

Surface and Volume Properties
Accessible surface: 626.484	Positive charged surface: 316.825	Negative charged surface: 309.659	Volume: 341.25
Hydrophobic surface: 445.89	Hydrophilic surface: 180.594

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.