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MMsINC code: MMs00805993

Type: Ionized
Formula: C₁₈H₂₅FN₂O₂+2

SMILES:

Fc1ccccc1-c1oc(cc1)C[NH2+]CCC[NH+]1CCOCC1

InChI:

InChI=1/C18H23FN2O2/c19-17-5-2-1-4-16(17)18-7-6-15(23-18)14-20-8-3-9-21-10-12-22-13-11-21/h1-2,4-7,20H,3,8-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5199 kcal/mol

Physical Properties
Molecular Weight: 320.408 g/mol	logS: -3.90947	SlogP: 0.7207	Reactive groups: 0

Topological Properties
Globularity: 0.0225278	Sterimol/B1: 3.04443	Sterimol/B2: 3.06983	Sterimol/B3: 3.46909
Sterimol/B4: 8.0738	Sterimol/L: 17.4889

Surface and Volume Properties
Accessible surface: 603.962	Positive charged surface: 456.615	Negative charged surface: 147.348	Volume: 324.25
Hydrophobic surface: 540.458	Hydrophilic surface: 63.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00805992
CHEMBRIDGE-ZINC04867692