MMsINC Database Search


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MMsINC code: MMs03337927

Type: Neutral
Formula: C₂₃H₄₄NO₃+

SMILES:

OC1(CCCCCCC1)C(C(OCC[N+](CC)(CC)C)=O)C1CCCCC1

InChI:

InChI=1/C23H44NO3/c1-4-24(3,5-2)18-19-27-22(25)21(20-14-10-9-11-15-20)23(26)16-12-7-6-8-13-17-23/h20-21,26H,4-19H2,1-3H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.684 kcal/mol

Physical Properties
Molecular Weight: 382.609 g/mol	logS: -5.27743	SlogP: 4.6879	Reactive groups: 0

Topological Properties
Globularity: 0.0929449	Sterimol/B1: 3.55567	Sterimol/B2: 4.46131	Sterimol/B3: 5.52788
Sterimol/B4: 7.64469	Sterimol/L: 15.8783

Surface and Volume Properties
Accessible surface: 667.935	Positive charged surface: 538.395	Negative charged surface: 129.54	Volume: 412
Hydrophobic surface: 562.59	Hydrophilic surface: 105.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.