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MMsINC code: MMs02893919

Type: Ionized
Formula: C₂₆H₃₀NO₂+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)\C(=C(/CCO)\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C26H29NO2/c1-27(2)18-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-19-28)21-9-5-3-6-10-21/h3-16,28H,17-20H2,1-2H3/p+1/b26-25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.861 kcal/mol

Physical Properties
Molecular Weight: 388.531 g/mol	logS: -5.33595	SlogP: 3.36869	Reactive groups: 0

Topological Properties
Globularity: 0.092969	Sterimol/B1: 3.70825	Sterimol/B2: 3.78414	Sterimol/B3: 5.2891
Sterimol/B4: 8.99015	Sterimol/L: 18.1122

Surface and Volume Properties
Accessible surface: 715.742	Positive charged surface: 519.557	Negative charged surface: 196.185	Volume: 419.125
Hydrophobic surface: 610.345	Hydrophilic surface: 105.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02893918
PUBCHEM-ZINC02528512