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MMsINC code: MMs03310633

Type: Ionized
Formula: C₂₆H₃₀NO+

SMILES:

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

InChI:

InChI=1/C26H29NO/c1-3-27(4-2)19-20-28-25-17-15-24(16-18-25)26(23-13-9-6-10-14-23)21-22-11-7-5-8-12-22/h5-18,21H,3-4,19-20H2,1-2H3/p+1/b26-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.843 kcal/mol

Physical Properties
Molecular Weight: 372.532 g/mol	logS: -6.61485	SlogP: 4.39629	Reactive groups: 0

Topological Properties
Globularity: 0.066007	Sterimol/B1: 3.84154	Sterimol/B2: 4.07477	Sterimol/B3: 4.26616
Sterimol/B4: 6.17484	Sterimol/L: 19.5489

Surface and Volume Properties
Accessible surface: 724.888	Positive charged surface: 488.297	Negative charged surface: 236.591	Volume: 414
Hydrophobic surface: 661.097	Hydrophilic surface: 63.791

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:

MMs03310632
PUBCHEM-ZINC05572816