MMsINC Database Search


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MMsINC code: MMs03375087

Type: Ionized
Formula: C₂₄H₂₆NO+

SMILES:

O(CC[NH3+])c1ccc(cc1)\C(=C(\CC)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/p+1/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5043 kcal/mol

Physical Properties
Molecular Weight: 344.478 g/mol	logS: -6.59952	SlogP: 4.49369	Reactive groups: 0

Topological Properties
Globularity: 0.102373	Sterimol/B1: 2.47817	Sterimol/B2: 2.97037	Sterimol/B3: 4.71281
Sterimol/B4: 9.79722	Sterimol/L: 18.0046

Surface and Volume Properties
Accessible surface: 655.188	Positive charged surface: 459.992	Negative charged surface: 195.196	Volume: 377
Hydrophobic surface: 553.615	Hydrophilic surface: 101.573

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

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Parent related molecule:

MMs03375086
PUBCHEM-ZINC05761746