MMsINC Database Search


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MMsINC code: MMs02856023

Type: Ionized
Formula: C₁₈H₂₉N₂O₃+

SMILES:

O(C(=O)c1ccc(NCCC)cc1)CC(O)C[NH+]1CCCCC1

InChI:

InChI=1/C18H28N2O3/c1-2-10-19-16-8-6-15(7-9-16)18(22)23-14-17(21)13-20-11-4-3-5-12-20/h6-9,17,19,21H,2-5,10-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0673 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -2.51716	SlogP: 1.095	Reactive groups: 0

Topological Properties
Globularity: 0.0246765	Sterimol/B1: 2.1252	Sterimol/B2: 3.38567	Sterimol/B3: 3.50034
Sterimol/B4: 8.08827	Sterimol/L: 20.0189

Surface and Volume Properties
Accessible surface: 638.204	Positive charged surface: 489.676	Negative charged surface: 148.528	Volume: 338.375
Hydrophobic surface: 514.646	Hydrophilic surface: 123.558

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs02856022
PUBCHEM-ZINC02020728