MMsINC Database Search


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MMsINC code: MMs02644122

Type: Ionized
Formula: C₁₉H₂₄FN₂O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2ccccc2OCC)cc1

InChI:

InChI=1/C19H23FN2O/c1-2-23-19-6-4-3-5-16(19)15-21-11-13-22(14-12-21)18-9-7-17(20)8-10-18/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0845 kcal/mol

Physical Properties
Molecular Weight: 315.412 g/mol	logS: -3.7751	SlogP: 2.3959	Reactive groups: 0

Topological Properties
Globularity: 0.104988	Sterimol/B1: 2.47017	Sterimol/B2: 3.08175	Sterimol/B3: 4.40699
Sterimol/B4: 7.98532	Sterimol/L: 16.7906

Surface and Volume Properties
Accessible surface: 570.84	Positive charged surface: 384.166	Negative charged surface: 186.674	Volume: 323
Hydrophobic surface: 525.775	Hydrophilic surface: 45.065

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02644121
PUBCHEM-ZINC00239216