MMsINC Database Search


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

MMsINC code: MMs01166426

Type: Ionized
Formula: C₁₅H₂₂N₃O+

SMILES:

O=C1N(CC)C(=Nc2c1cccc2)C([NH2+]CCC)C

InChI:

InChI=1/C15H21N3O/c1-4-10-16-11(3)14-17-13-9-7-6-8-12(13)15(19)18(14)5-2/h6-9,11,16H,4-5,10H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6268 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -3.01141	SlogP: 1.5542	Reactive groups: 0

Topological Properties
Globularity: 0.102015	Sterimol/B1: 2.75345	Sterimol/B2: 4.51718	Sterimol/B3: 4.68431
Sterimol/B4: 7.05904	Sterimol/L: 14.6713

Surface and Volume Properties
Accessible surface: 527.304	Positive charged surface: 367.699	Negative charged surface: 159.605	Volume: 276
Hydrophobic surface: 412.677	Hydrophilic surface: 114.627

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

MMs01166425
COMGENEX-ZINC04892500