MMsINC Database Search


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MMsINC code: MMs00760096

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

O(C)C1CCCCC1[NH2+]Cc1ccc(OC)cc1

InChI:

InChI=1/C15H23NO2/c1-17-13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)18-2/h7-10,14-16H,3-6,11H2,1-2H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6496 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.24993	SlogP: 1.9826	Reactive groups: 0

Topological Properties
Globularity: 0.056504	Sterimol/B1: 3.02806	Sterimol/B2: 3.53954	Sterimol/B3: 4.65326
Sterimol/B4: 4.85582	Sterimol/L: 16.3847

Surface and Volume Properties
Accessible surface: 525.874	Positive charged surface: 428.933	Negative charged surface: 96.9413	Volume: 273.5
Hydrophobic surface: 494.455	Hydrophilic surface: 31.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00760095
CHEMBRIDGE-ZINC04030879