MMsINC Database Search


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

MMsINC code: MMs00870310

Type: Ionized
Formula: C₁₈H₂₂N₃O+

SMILES:

O=C(NCCC[NH+](C)C)c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C18H21N3O/c1-21(2)11-5-10-19-18(22)13-8-9-17-15(12-13)14-6-3-4-7-16(14)20-17/h3-4,6-9,12,20H,5,10-11H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2176 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -3.74286	SlogP: 1.5855	Reactive groups: 0

Topological Properties
Globularity: 0.0378029	Sterimol/B1: 2.30877	Sterimol/B2: 3.36852	Sterimol/B3: 5.31051
Sterimol/B4: 6.01575	Sterimol/L: 19.2681

Surface and Volume Properties
Accessible surface: 588.784	Positive charged surface: 411.018	Negative charged surface: 166.091	Volume: 307.875
Hydrophobic surface: 462.832	Hydrophilic surface: 125.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00870309
CHEMDIV-ZINC02075435