MMsINC Database Search


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MMsINC code: MMs02230062

Type: Ionized
Formula: C₁₈H₂₈NO₂+

SMILES:

O(C(CC)C)C(=O)CC([NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H27NO2/c1-3-15(2)21-18(20)14-17(16-10-6-4-7-11-16)19-12-8-5-9-13-19/h4,6-7,10-11,15,17H,3,5,8-9,12-14H2,1-2H3/p+1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3359 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -3.13237	SlogP: 2.6238	Reactive groups: 1

Topological Properties
Globularity: 0.162877	Sterimol/B1: 2.54064	Sterimol/B2: 3.87832	Sterimol/B3: 5.298
Sterimol/B4: 7.60747	Sterimol/L: 13.9065

Surface and Volume Properties
Accessible surface: 573.153	Positive charged surface: 419.986	Negative charged surface: 153.167	Volume: 317.875
Hydrophobic surface: 512.128	Hydrophilic surface: 61.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02230061
NCID-ZINC01569411