MMsINC Database Search


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

MMsINC code: MMs01260054

Type: Ionized
Formula: C₁₈H₂₂N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CCc1ncccc1)c1ccccc1

InChI:

InChI=1/C18H21N3O/c22-18(16-6-2-1-3-7-16)21-14-12-20(13-15-21)11-9-17-8-4-5-10-19-17/h1-8,10H,9,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2485 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -2.17151	SlogP: 0.66497	Reactive groups: 0

Topological Properties
Globularity: 0.0754268	Sterimol/B1: 2.30286	Sterimol/B2: 3.61066	Sterimol/B3: 3.87912
Sterimol/B4: 6.55871	Sterimol/L: 17.7857

Surface and Volume Properties
Accessible surface: 580.173	Positive charged surface: 409.786	Negative charged surface: 170.387	Volume: 309.25
Hydrophobic surface: 521.427	Hydrophilic surface: 58.746

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

MMs01260053
ENAMINE-ZINC02627775