MMsINC Database Search


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MMsINC code: MMs01939075

Type: Neutral
Formula: C₂₁H₂₂FNO₂

SMILES:

Fc1ccccc1COc1ccc2c(cccc2)c1CNCC(O)C

InChI:

InChI=1/C21H22FNO2/c1-15(24)12-23-13-19-18-8-4-2-6-16(18)10-11-21(19)25-14-17-7-3-5-9-20(17)22/h2-11,15,23-24H,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9875 kcal/mol

Physical Properties
Molecular Weight: 339.41 g/mol	logS: -5.24119	SlogP: 4.5611	Reactive groups: 0

Topological Properties
Globularity: 0.0527744	Sterimol/B1: 2.16144	Sterimol/B2: 2.9222	Sterimol/B3: 3.5655
Sterimol/B4: 11.1929	Sterimol/L: 15.9005

Surface and Volume Properties
Accessible surface: 610.602	Positive charged surface: 354.128	Negative charged surface: 246.399	Volume: 336.25
Hydrophobic surface: 526.082	Hydrophilic surface: 84.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01939076
IBS-ZINC05323452