MMsINC Database Search


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MMsINC code: MMs02174138

Type: Neutral
Formula: C₁₈H₁₉F₃N₄O₂

SMILES:

FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C18H19F3N4O2/c1-27-14-5-2-4-13(12-14)23-17(26)25-10-8-24(9-11-25)16-15(18(19,20)21)6-3-7-22-16/h2-7,12H,8-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.115 kcal/mol

Physical Properties
Molecular Weight: 380.37 g/mol	logS: -3.35284	SlogP: 3.7746	Reactive groups: 0

Topological Properties
Globularity: 0.0604651	Sterimol/B1: 2.39077	Sterimol/B2: 4.26967	Sterimol/B3: 4.45217
Sterimol/B4: 5.52555	Sterimol/L: 18.8124

Surface and Volume Properties
Accessible surface: 605.721	Positive charged surface: 398.592	Negative charged surface: 207.129	Volume: 331.5
Hydrophobic surface: 462.623	Hydrophilic surface: 143.098

Pharmacophoric Properties
Hydrogen bond donors: 1	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.