MMsINC Database Search


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MMsINC code: MMs00708491

Type: Ionized
Formula: C₂₀H₂₁FNO+

SMILES:

Fc1ccc(cc1)C[NH2+]CCC(c1ccccc1)c1occc1

InChI:

InChI=1/C20H20FNO/c21-18-10-8-16(9-11-18)15-22-13-12-19(20-7-4-14-23-20)17-5-2-1-3-6-17/h1-11,14,19,22H,12-13,15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2604 kcal/mol

Physical Properties
Molecular Weight: 310.392 g/mol	logS: -4.82114	SlogP: 3.9707	Reactive groups: 0

Topological Properties
Globularity: 0.0957457	Sterimol/B1: 2.16922	Sterimol/B2: 3.42691	Sterimol/B3: 4.39156
Sterimol/B4: 8.70139	Sterimol/L: 16.5675

Surface and Volume Properties
Accessible surface: 605.777	Positive charged surface: 353.619	Negative charged surface: 252.157	Volume: 321.5
Hydrophobic surface: 572.87	Hydrophilic surface: 32.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00708490
CHEMBRIDGE-ZINC02374011