MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00482030

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C([NH3+])C(C)C

InChI:

InChI=1/C15H18N2O/c1-10(2)14(16)15(18)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,16H2,1-2H3,(H,17,18)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2471 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -3.86257	SlogP: 2.0448	Reactive groups: 0

Topological Properties
Globularity: 0.0556352	Sterimol/B1: 2.35216	Sterimol/B2: 2.84289	Sterimol/B3: 4.45234
Sterimol/B4: 5.42506	Sterimol/L: 15.4855

Surface and Volume Properties
Accessible surface: 490.639	Positive charged surface: 311.426	Negative charged surface: 168.796	Volume: 258
Hydrophobic surface: 370.128	Hydrophilic surface: 120.511

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:

MMs00482029
BACHEM-ZINC00032354