MMsINC Database Search


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MMsINC code: MMs03336071

Type: Ionized
Formula: C₁₈H₂₈NO₂+

SMILES:

O(C(=O)Cc1cc2CCCCc2cc1)CC[NH+](CC)CC

InChI:

InChI=1/C18H27NO2/c1-3-19(4-2)11-12-21-18(20)14-15-9-10-16-7-5-6-8-17(16)13-15/h9-10,13H,3-8,11-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9707 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -4.23224	SlogP: 1.57571	Reactive groups: 1

Topological Properties
Globularity: 0.0600887	Sterimol/B1: 2.41472	Sterimol/B2: 3.75749	Sterimol/B3: 4.01322
Sterimol/B4: 6.18746	Sterimol/L: 17.0609

Surface and Volume Properties
Accessible surface: 592.537	Positive charged surface: 453.544	Negative charged surface: 138.994	Volume: 320.125
Hydrophobic surface: 504.401	Hydrophilic surface: 88.136

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

search links for this molecule:

Parent related molecule:

MMs03336070
PUBCHEM-ZINC05649943