MMsINC Database Search


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MMsINC code: MMs01602494

Type: Neutral
Formula: C₂₈H₃₆NO₃+

SMILES:

O(Cc1ccccc1)CC[N+](CCOCc1ccccc1)(CCOCc1ccccc1)C

InChI:

InChI=1/C28H36NO3/c1-29(17-20-30-23-26-11-5-2-6-12-26,18-21-31-24-27-13-7-3-8-14-27)19-22-32-25-28-15-9-4-10-16-28/h2-16H,17-25H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.986 kcal/mol

Physical Properties
Molecular Weight: 434.6 g/mol	logS: -5.08967	SlogP: 5.8826	Reactive groups: 0

Topological Properties
Globularity: 0.860716	Sterimol/B1: 4.32536	Sterimol/B2: 5.43134	Sterimol/B3: 6.46627
Sterimol/B4: 8.09524	Sterimol/L: 12.5287

Surface and Volume Properties
Accessible surface: 704.171	Positive charged surface: 514.698	Negative charged surface: 189.473	Volume: 461.25
Hydrophobic surface: 672.797	Hydrophilic surface: 31.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.