MMsINC Database Search


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MMsINC code: MMs00228500

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

OC(Cn1c2c(cccc2)cc1)C[NH+](CC)CC

InChI:

InChI=1/C15H22N2O/c1-3-16(4-2)11-14(18)12-17-10-9-13-7-5-6-8-15(13)17/h5-10,14,18H,3-4,11-12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.331 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -1.89417	SlogP: 1.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0773885	Sterimol/B1: 2.7891	Sterimol/B2: 3.05747	Sterimol/B3: 4.04571
Sterimol/B4: 6.27232	Sterimol/L: 14.1644

Surface and Volume Properties
Accessible surface: 507.641	Positive charged surface: 348.926	Negative charged surface: 152.968	Volume: 271.375
Hydrophobic surface: 412.695	Hydrophilic surface: 94.946

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

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:

MMs00228499
ASINEX-ZINC01077603