MMsINC Database Search


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MMsINC code: MMs02242291

Type: Neutral
Formula: C₁₅H₂₅N₂O₅+

SMILES:

O(CC[N+](CCO)(CCO)CCO)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H24N2O5/c18-10-6-17(7-11-19,8-12-20)9-13-22-15(21)16-14-4-2-1-3-5-14/h1-5,18-20H,6-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.599 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -0.82368	SlogP: 0.0288	Reactive groups: 0

Topological Properties
Globularity: 0.100646	Sterimol/B1: 3.57333	Sterimol/B2: 4.06175	Sterimol/B3: 4.61526
Sterimol/B4: 4.86936	Sterimol/L: 15.6466

Surface and Volume Properties
Accessible surface: 550.215	Positive charged surface: 431.331	Negative charged surface: 118.884	Volume: 296.25
Hydrophobic surface: 381.168	Hydrophilic surface: 169.047

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.