MMsINC Database Search


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MMsINC code: MMs02701473

Type: Neutral
Formula: C₁₆H₂₀FN₂+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(C)C

InChI:

InChI=1/C16H20FN2/c1-12(2)10-18-11-15(19-9-3-4-16(18)19)13-5-7-14(17)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4408 kcal/mol

Physical Properties
Molecular Weight: 259.348 g/mol	logS: -3.3911	SlogP: 3.71667	Reactive groups: 0

Topological Properties
Globularity: 0.0578617	Sterimol/B1: 2.74389	Sterimol/B2: 3.17815	Sterimol/B3: 3.34031
Sterimol/B4: 7.56125	Sterimol/L: 14.5299

Surface and Volume Properties
Accessible surface: 487.831	Positive charged surface: 336.725	Negative charged surface: 151.106	Volume: 264.375
Hydrophobic surface: 417.012	Hydrophilic surface: 70.819

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.