MMsINC Database Search


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MMsINC code: MMs01936778

Type: Neutral
Formula: C₂₀H₂₀FN₂+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CCc1ccccc1

InChI:

InChI=1/C20H20FN2/c21-18-10-8-17(9-11-18)19-15-22(20-7-4-13-23(19)20)14-12-16-5-2-1-3-6-16/h1-3,5-6,8-11,15H,4,7,12-14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4985 kcal/mol

Physical Properties
Molecular Weight: 307.392 g/mol	logS: -4.48972	SlogP: 4.30334	Reactive groups: 0

Topological Properties
Globularity: 0.0220486	Sterimol/B1: 2.78653	Sterimol/B2: 2.9792	Sterimol/B3: 4.38812
Sterimol/B4: 6.89585	Sterimol/L: 17.4916

Surface and Volume Properties
Accessible surface: 570.6	Positive charged surface: 354.507	Negative charged surface: 216.093	Volume: 312.25
Hydrophobic surface: 533.642	Hydrophilic surface: 36.958

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