MMsINC Database Search


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MMsINC code: MMs01194620

Type: Neutral
Formula: C₂₀H₂₅F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(CC1CC1)C(=O)NCCC

InChI:

InChI=1/C20H25F3N4O/c1-2-8-25-19(28)27(12-15-6-7-15)14-18-24-9-10-26(18)13-16-4-3-5-17(11-16)20(21,22)23/h3-5,9-11,15H,2,6-8,12-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6937 kcal/mol

Physical Properties
Molecular Weight: 394.441 g/mol	logS: -3.57843	SlogP: 5.1261	Reactive groups: 0

Topological Properties
Globularity: 0.115704	Sterimol/B1: 4.16024	Sterimol/B2: 4.85765	Sterimol/B3: 5.91364
Sterimol/B4: 6.16648	Sterimol/L: 17.7406

Surface and Volume Properties
Accessible surface: 658.111	Positive charged surface: 398.552	Negative charged surface: 259.559	Volume: 371.25
Hydrophobic surface: 437.269	Hydrophilic surface: 220.842

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.