MMsINC Database Search


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MMsINC code: MMs00680347

Type: Neutral
Formula: C₂₁H₂₅F₃N₂

SMILES:

FC(F)(F)c1ccccc1CN1CCN(CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C21H25F3N2/c1-2-17-7-9-18(10-8-17)15-25-11-13-26(14-12-25)16-19-5-3-4-6-20(19)21(22,23)24/h3-10H,2,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.266 kcal/mol

Physical Properties
Molecular Weight: 362.439 g/mol	logS: -5.11665	SlogP: 5.42987	Reactive groups: 0

Topological Properties
Globularity: 0.0702574	Sterimol/B1: 3.3097	Sterimol/B2: 4.1059	Sterimol/B3: 4.18939
Sterimol/B4: 6.34778	Sterimol/L: 17.1742

Surface and Volume Properties
Accessible surface: 616.278	Positive charged surface: 387.044	Negative charged surface: 229.234	Volume: 349.75
Hydrophobic surface: 504.37	Hydrophilic surface: 111.908

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

MMs00680348
CHEMBRIDGE-ZINC01175632