MMsINC Database Search


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MMsINC code: MMs03744665

Type: Ionized
Formula: C₁₉H₂₄FN₂O+

SMILES:

Fc1ccc(NC2CC[NH+](CC2)Cc2ccccc2OC)cc1

InChI:

InChI=1/C19H23FN2O/c1-23-19-5-3-2-4-15(19)14-22-12-10-18(11-13-22)21-17-8-6-16(20)7-9-17/h2-9,18,21H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2873 kcal/mol

Physical Properties
Molecular Weight: 315.412 g/mol	logS: -3.72048	SlogP: 2.7601	Reactive groups: 0

Topological Properties
Globularity: 0.0922916	Sterimol/B1: 2.08251	Sterimol/B2: 3.20743	Sterimol/B3: 4.89642
Sterimol/B4: 7.17555	Sterimol/L: 16.6157

Surface and Volume Properties
Accessible surface: 589.572	Positive charged surface: 410.407	Negative charged surface: 179.165	Volume: 324.75
Hydrophobic surface: 558.656	Hydrophilic surface: 30.916

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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Parent related molecule:

MMs03744664
PUBCHEM-ZINC06458280