MMsINC Database Search


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MMsINC code: MMs00436405

Type: Neutral
Formula: C₂₁H₂₄FN₂O+

SMILES:

Fc1ccc(cc1)\C=C\c1[n+](cccc1C(=O)NC1CCCCC1)C

InChI:

InChI=1/C21H23FN2O/c1-24-15-5-8-19(21(25)23-18-6-3-2-4-7-18)20(24)14-11-16-9-12-17(22)13-10-16/h5,8-15,18H,2-4,6-7H2,1H3/p+1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.514 kcal/mol

Physical Properties
Molecular Weight: 339.434 g/mol	logS: -4.30881	SlogP: 4.2423	Reactive groups: 0

Topological Properties
Globularity: 0.0696533	Sterimol/B1: 3.45789	Sterimol/B2: 3.69835	Sterimol/B3: 4.12627
Sterimol/B4: 9.0654	Sterimol/L: 15.1324

Surface and Volume Properties
Accessible surface: 614.848	Positive charged surface: 426.922	Negative charged surface: 187.925	Volume: 342.75
Hydrophobic surface: 552.227	Hydrophilic surface: 62.621

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

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Ions/Tautomers related molecules: no related molecules available.