MMsINC Database Search


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

MMsINC code: MMs02298410

Type: Ionized
Formula: C₁₅H₂₂N₃O+

SMILES:

O(CCC[NH+]1CCCCC1)c1cc(N)ccc1C#N

InChI:

InChI=1/C15H21N3O/c16-12-13-5-6-14(17)11-15(13)19-10-4-9-18-7-2-1-3-8-18/h5-6,11H,1-4,7-10,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6073 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -2.33649	SlogP: 0.978184	Reactive groups: 0

Topological Properties
Globularity: 0.0329423	Sterimol/B1: 3.27548	Sterimol/B2: 3.35029	Sterimol/B3: 4.52074
Sterimol/B4: 5.65163	Sterimol/L: 16.7368

Surface and Volume Properties
Accessible surface: 548.001	Positive charged surface: 415.361	Negative charged surface: 132.64	Volume: 278.125
Hydrophobic surface: 386.096	Hydrophilic surface: 161.905

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

MMs02298409
NCID-ZINC01661278