MMsINC Database Search


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MMsINC code: MMs01725587

Type: Neutral
Formula: C₂₁H₂₆NO₃+

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC[N+](CC)(CC)C)=O

InChI:

InChI=1/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.592 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -4.44142	SlogP: 3.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0865799	Sterimol/B1: 2.36633	Sterimol/B2: 3.73737	Sterimol/B3: 5.1064
Sterimol/B4: 8.40392	Sterimol/L: 15.6057

Surface and Volume Properties
Accessible surface: 585.144	Positive charged surface: 387.066	Negative charged surface: 198.078	Volume: 344.625
Hydrophobic surface: 499.264	Hydrophilic surface: 85.88

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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Ions/Tautomers related molecules: no related molecules available.