MMsINC Database Search


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MMsINC code: MMs00829252

Type: Ionized
Formula: C₁₅H₂₂NO+

SMILES:

OC1CC2[NH+](C(C1)CC2)CCc1ccccc1

InChI:

InChI=1/C15H21NO/c17-15-10-13-6-7-14(11-15)16(13)9-8-12-4-2-1-3-5-12/h1-5,13-15,17H,6-11H2/p+1/t13-,14+,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7954 kcal/mol

Physical Properties
Molecular Weight: 232.347 g/mol	logS: -2.19563	SlogP: 0.79967	Reactive groups: 0

Topological Properties
Globularity: 0.114293	Sterimol/B1: 3.48113	Sterimol/B2: 3.79546	Sterimol/B3: 3.85289
Sterimol/B4: 4.02681	Sterimol/L: 14.7051

Surface and Volume Properties
Accessible surface: 469.609	Positive charged surface: 330.662	Negative charged surface: 138.947	Volume: 252.25
Hydrophobic surface: 411.348	Hydrophilic surface: 58.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00829251
CHEMDIV-ZINC00027584