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MMsINC code: MMs03058459

Type: Ionized
Formula: C₁₈H₂₂FN₂O+

SMILES:

Fc1ccc(cc1)C([NH+]1CCNCC1)c1cc(OC)ccc1

InChI:

InChI=1/C18H21FN2O/c1-22-17-4-2-3-15(13-17)18(21-11-9-20-10-12-21)14-5-7-16(19)8-6-14/h2-8,13,18,20H,9-12H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6584 kcal/mol

Physical Properties
Molecular Weight: 301.385 g/mol	logS: -3.26098	SlogP: 1.5073	Reactive groups: 0

Topological Properties
Globularity: 0.187577	Sterimol/B1: 2.90775	Sterimol/B2: 5.37304	Sterimol/B3: 5.62096
Sterimol/B4: 7.16673	Sterimol/L: 13.8555

Surface and Volume Properties
Accessible surface: 548.403	Positive charged surface: 397.536	Negative charged surface: 150.866	Volume: 306.625
Hydrophobic surface: 499.954	Hydrophilic surface: 48.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03058458
PUBCHEM-ZINC03726383