MMsINC Database Search


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MMsINC code: MMs01184891

Type: Neutral
Formula: C₂₁H₂₆F₃N₃O

SMILES:

FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)CC)C1CCCCC1

InChI:

InChI=1/C21H26F3N3O/c1-2-20(28)27(17-9-4-3-5-10-17)15-19-25-12-13-26(19)14-16-8-6-7-11-18(16)21(22,23)24/h6-8,11-13,17H,2-5,9-10,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9278 kcal/mol

Physical Properties
Molecular Weight: 393.453 g/mol	logS: -4.25979	SlogP: 5.8658	Reactive groups: 0

Topological Properties
Globularity: 0.146035	Sterimol/B1: 2.56129	Sterimol/B2: 3.08625	Sterimol/B3: 4.63996
Sterimol/B4: 9.04671	Sterimol/L: 15.301

Surface and Volume Properties
Accessible surface: 593.571	Positive charged surface: 392.423	Negative charged surface: 201.148	Volume: 368.875
Hydrophobic surface: 479.516	Hydrophilic surface: 114.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.