MMsINC Database Search


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MMsINC code: MMs00883007

Type: Ionized
Formula: C₂₁H₂₂FN₂O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C21H21FN2O/c22-17-6-8-18(9-7-17)24-13-11-23(12-14-24)15-20-19-4-2-1-3-16(19)5-10-21(20)25/h1-10,25H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.363 kcal/mol

Physical Properties
Molecular Weight: 337.418 g/mol	logS: -4.91344	SlogP: 2.856	Reactive groups: 0

Topological Properties
Globularity: 0.0733492	Sterimol/B1: 2.23083	Sterimol/B2: 3.03299	Sterimol/B3: 4.80573
Sterimol/B4: 7.2659	Sterimol/L: 17.1703

Surface and Volume Properties
Accessible surface: 585.405	Positive charged surface: 367.503	Negative charged surface: 208.828	Volume: 338.125
Hydrophobic surface: 522.651	Hydrophilic surface: 62.754

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

search links for this molecule:

Parent related molecule:

MMs00883006
CHEMDIV-ZINC02503297