MMsINC Database Search


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MMsINC code: MMs03290001

Type: Neutral
Formula: C₂₈H₄₄NO+

SMILES:

O(CCCC[n+]1cc(ccc1C)CC)c1ccc(cc1CCCCC)CCCCC

InChI:

InChI=1/C28H44NO/c1-5-8-10-14-26-18-19-28(27(22-26)15-11-9-6-2)30-21-13-12-20-29-23-25(7-3)17-16-24(29)4/h16-19,22-23H,5-15,20-21H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.634 kcal/mol

Physical Properties
Molecular Weight: 410.666 g/mol	logS: -7.98985	SlogP: 7.43583	Reactive groups: 0

Topological Properties
Globularity: 0.0486851	Sterimol/B1: 2.14342	Sterimol/B2: 3.70961	Sterimol/B3: 4.94573
Sterimol/B4: 13.8366	Sterimol/L: 21.8621

Surface and Volume Properties
Accessible surface: 870.281	Positive charged surface: 648.884	Negative charged surface: 221.397	Volume: 475.625
Hydrophobic surface: 779.797	Hydrophilic surface: 90.484

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: 0

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Ions/Tautomers related molecules: no related molecules available.