MMsINC Database Search


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MMsINC code: MMs02828129

Type: Neutral
Formula: C₂₆H₃₂NO+

SMILES:

OC(CC([N+](CC)(CC)C)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H32NO/c1-4-27(3,5-2)25(22-15-9-6-10-16-22)21-26(28,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25,28H,4-5,21H2,1-3H3/q+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=999.509 kcal/mol

Physical Properties
Molecular Weight: 374.548 g/mol	logS: -5.3154	SlogP: 5.9473	Reactive groups: 0

Topological Properties
Globularity: 0.335055	Sterimol/B1: 3.48079	Sterimol/B2: 4.35762	Sterimol/B3: 5.47684
Sterimol/B4: 7.17649	Sterimol/L: 14.2497

Surface and Volume Properties
Accessible surface: 584.867	Positive charged surface: 368.234	Negative charged surface: 216.634	Volume: 381.75
Hydrophobic surface: 541.384	Hydrophilic surface: 43.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.