MMsINC Database Search


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

MMsINC code: MMs03336194

Type: Ionized
Formula: C₁₄H₂₃N₃O+2

SMILES:

O(CC[NH+](CC)CC)C[n+]1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H21N3O/c1-3-16(4-2)9-10-18-12-17-11-15-13-7-5-6-8-14(13)17/h5-8,11H,3-4,9-10,12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7811 kcal/mol

Physical Properties
Molecular Weight: 249.358 g/mol	logS: -2.05026	SlogP: 0.6206	Reactive groups: 0

Topological Properties
Globularity: 0.207228	Sterimol/B1: 2.55992	Sterimol/B2: 2.82714	Sterimol/B3: 5.53846
Sterimol/B4: 6.77108	Sterimol/L: 13.4273

Surface and Volume Properties
Accessible surface: 511.292	Positive charged surface: 400.663	Negative charged surface: 110.628	Volume: 271
Hydrophobic surface: 389.809	Hydrophilic surface: 121.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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:

MMs03336193
PUBCHEM-ZINC05650042