MMsINC Database Search


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MMsINC code: MMs01184955

Type: Neutral
Formula: C₂₀H₂₇F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(CC(C)C)C(=O)NC(C)C

InChI:

InChI=1/C20H27F3N4O/c1-14(2)11-27(19(28)25-15(3)4)13-18-24-8-9-26(18)12-16-6-5-7-17(10-16)20(21,22)23/h5-10,14-15H,11-13H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9642 kcal/mol

Physical Properties
Molecular Weight: 396.457 g/mol	logS: -3.80591	SlogP: 5.3705	Reactive groups: 0

Topological Properties
Globularity: 0.0913095	Sterimol/B1: 3.36672	Sterimol/B2: 3.49229	Sterimol/B3: 4.12325
Sterimol/B4: 8.44697	Sterimol/L: 17.5871

Surface and Volume Properties
Accessible surface: 649.107	Positive charged surface: 376.789	Negative charged surface: 272.318	Volume: 376.5
Hydrophobic surface: 415.134	Hydrophilic surface: 233.973

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.