MMsINC Database Search


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

MMsINC code: MMs02848798

Type: Ionized
Formula: C₁₅H₂₄N₃O+

SMILES:

O=C(NCC[NH2+]C(C)C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C15H23N3O/c1-11(2)16-7-8-17-15(19)14-9-12-5-3-4-6-13(12)10-18-14/h3-6,11,14,16,18H,7-10H2,1-2H3,(H,17,19)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0509 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -1.87879	SlogP: 0.05527	Reactive groups: 0

Topological Properties
Globularity: 0.0372992	Sterimol/B1: 2.11601	Sterimol/B2: 3.91527	Sterimol/B3: 4.43898
Sterimol/B4: 4.89419	Sterimol/L: 18.1563

Surface and Volume Properties
Accessible surface: 550.825	Positive charged surface: 400.179	Negative charged surface: 150.646	Volume: 283.625
Hydrophobic surface: 416.03	Hydrophilic surface: 134.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02848797
PUBCHEM-ZINC02010627