MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02003971

Type: Neutral
Formula: C₂₀H₂₂FN₂O+

SMILES:

Fc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(cc1)C)CCCC2

InChI:

InChI=1/C20H22FN2O/c1-15-5-11-18(12-6-15)22-14-20(24,16-7-9-17(21)10-8-16)23-13-3-2-4-19(22)23/h5-12,24H,2-4,13-14H2,1H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3623 kcal/mol

Physical Properties
Molecular Weight: 325.407 g/mol	logS: -4.41873	SlogP: 3.83292	Reactive groups: 0

Topological Properties
Globularity: 0.199717	Sterimol/B1: 3.70098	Sterimol/B2: 4.01855	Sterimol/B3: 4.75008
Sterimol/B4: 6.81706	Sterimol/L: 14.4844

Surface and Volume Properties
Accessible surface: 562.27	Positive charged surface: 357.275	Negative charged surface: 204.994	Volume: 321.875
Hydrophobic surface: 516.185	Hydrophilic surface: 46.085

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

Ions/Tautomers related molecules: no related molecules available.