MMsINC Database Search


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MMsINC code: MMs03276089

Type: Ionized
Formula: C₁₈H₂₆NO₂+

SMILES:

O(C(=O)CC)C1(CC[NH+](CC1CC=C)C)c1ccccc1

InChI:

InChI=1/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4887 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -3.28123	SlogP: 2.2573	Reactive groups: 1

Topological Properties
Globularity: 0.414273	Sterimol/B1: 2.12527	Sterimol/B2: 3.2698	Sterimol/B3: 5.17272
Sterimol/B4: 10.9502	Sterimol/L: 12.9837

Surface and Volume Properties
Accessible surface: 550.68	Positive charged surface: 390.371	Negative charged surface: 160.309	Volume: 315.5
Hydrophobic surface: 424.794	Hydrophilic surface: 125.886

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

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Parent related molecule:

MMs03276088
PUBCHEM-ZINC05459478