MMsINC Database Search


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MMsINC code: MMs01184868

Type: Neutral
Formula: C₂₀H₂₇F₃N₄O

SMILES:

FC(F)(F)c1ccccc1Cn1ccnc1CN(CC(C)C)C(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7001 kcal/mol

Physical Properties
Molecular Weight: 396.457 g/mol	logS: -3.68047	SlogP: 5.3721	Reactive groups: 0

Topological Properties
Globularity: 0.144242	Sterimol/B1: 3.66902	Sterimol/B2: 3.87765	Sterimol/B3: 5.78083
Sterimol/B4: 7.82111	Sterimol/L: 17.2726

Surface and Volume Properties
Accessible surface: 640.149	Positive charged surface: 408.123	Negative charged surface: 232.026	Volume: 374
Hydrophobic surface: 460.909	Hydrophilic surface: 179.24

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.