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MMsINC code: MMs03310631

Type: Ionized
Formula: C₂₆H₂₉FNO+

SMILES:

Fc1ccc(cc1)/C(=C/c1ccccc1)/c1ccc(OCC[NH+](CC)CC)cc1

InChI:

InChI=1/C26H28FNO/c1-3-28(4-2)18-19-29-25-16-12-23(13-17-25)26(20-21-8-6-5-7-9-21)22-10-14-24(27)15-11-22/h5-17,20H,3-4,18-19H2,1-2H3/p+1/b26-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2415 kcal/mol

Physical Properties
Molecular Weight: 390.522 g/mol	logS: -6.90983	SlogP: 4.53539	Reactive groups: 0

Topological Properties
Globularity: 0.0668494	Sterimol/B1: 3.95913	Sterimol/B2: 4.00388	Sterimol/B3: 4.48339
Sterimol/B4: 6.13987	Sterimol/L: 19.5478

Surface and Volume Properties
Accessible surface: 726.117	Positive charged surface: 478.188	Negative charged surface: 247.929	Volume: 416.5
Hydrophobic surface: 665.474	Hydrophilic surface: 60.643

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

search links for this molecule:

Parent related molecule:

MMs03310630
PUBCHEM-ZINC05572812