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PUBCHEM-ZINC00604633

MMsINC code: MMs02711578

Type: Ionized
Formula: C₂₆H₃₃FN₂OS+2

SMILES:

s1cc(cc1)C(OCC[NH+]1CC[NH+](CC1)CCCc1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C26H31FN2OS/c27-25-10-8-23(9-11-25)26(24-12-20-31-21-24)30-19-18-29-16-14-28(15-17-29)13-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-12,20-21,26H,4,7,13-19H2/p+2/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.789 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 440.627 g/mol	logS: -5.14469	SlogP: 2.50487	Reactive groups: 0

Topological Properties
Globularity: 0.0888392	Sterimol/B1: 4.1534	Sterimol/B2: 5.49483	Sterimol/B3: 5.51179
Sterimol/B4: 6.49656	Sterimol/L: 21.2534

Surface and Volume Properties
Accessible surface: 754.831	Positive charged surface: 487.447	Negative charged surface: 267.383	Volume: 452.375
Hydrophobic surface: 715.053	Hydrophilic surface: 39.778

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

search links for this molecule:

Parent related molecule:

MMs02711577
PUBCHEM-ZINC00604633