MMsINC Database Search


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MMsINC code: MMs02200234

Type: Neutral
Formula: C₂₆H₄₀NO+

SMILES:

O(CCCC[n+]1cc(ccc1)C)c1ccc(cc1C(CC)(C)C)C(CC)(C)C

InChI:

InChI=1/C26H40NO/c1-8-25(4,5)22-14-15-24(23(19-22)26(6,7)9-2)28-18-11-10-16-27-17-12-13-21(3)20-27/h12-15,17,19-20H,8-11,16,18H2,1-7H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.467 kcal/mol

Physical Properties
Molecular Weight: 382.612 g/mol	logS: -7.16124	SlogP: 6.78332	Reactive groups: 0

Topological Properties
Globularity: 0.0571572	Sterimol/B1: 2.55739	Sterimol/B2: 4.05443	Sterimol/B3: 4.27564
Sterimol/B4: 10.4837	Sterimol/L: 19.004

Surface and Volume Properties
Accessible surface: 737.768	Positive charged surface: 527.354	Negative charged surface: 210.414	Volume: 435.375
Hydrophobic surface: 600.766	Hydrophilic surface: 137.002

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.