MMsINC Database Search


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MMsINC code: MMs02122201

Type: Neutral
Formula: C₂₁H₁₈F₃NO

SMILES:

Fc1ccccc1CNCC(O)(c1ccc(F)cc1)c1ccc(F)cc1

InChI:

InChI=1/C21H18F3NO/c22-18-9-5-16(6-10-18)21(26,17-7-11-19(23)12-8-17)14-25-13-15-3-1-2-4-20(15)24/h1-12,25-26H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.071 kcal/mol

Physical Properties
Molecular Weight: 357.375 g/mol	logS: -5.34358	SlogP: 4.7075	Reactive groups: 0

Topological Properties
Globularity: 0.130679	Sterimol/B1: 2.81801	Sterimol/B2: 2.8283	Sterimol/B3: 4.88855
Sterimol/B4: 7.87935	Sterimol/L: 16.4937

Surface and Volume Properties
Accessible surface: 588.737	Positive charged surface: 306.589	Negative charged surface: 282.148	Volume: 328.25
Hydrophobic surface: 546.832	Hydrophilic surface: 41.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.