MMsINC Database Search


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MMsINC code: MMs02855118

Type: Ionized
Formula: C₁₇H₂₉N₂O₃+

SMILES:

O(CCCC)c1cc(ccc1N)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2865 kcal/mol

Physical Properties
Molecular Weight: 309.43 g/mol	logS: -3.10999	SlogP: 1.5292	Reactive groups: 0

Topological Properties
Globularity: 0.03075	Sterimol/B1: 2.48095	Sterimol/B2: 3.02127	Sterimol/B3: 3.7818
Sterimol/B4: 7.29455	Sterimol/L: 20.054

Surface and Volume Properties
Accessible surface: 630.835	Positive charged surface: 485.79	Negative charged surface: 145.044	Volume: 334.5
Hydrophobic surface: 449.925	Hydrophilic surface: 180.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02855117
PUBCHEM-ZINC02019492