MMsINC Database Search


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

MMsINC code: MMs03158328

Type: Ionized
Formula: C₂₀H₂₂NO+

SMILES:

OCC[NH+](Cc1c2c(ccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H21NO/c22-14-13-21(15-17-7-2-1-3-8-17)16-19-11-6-10-18-9-4-5-12-20(18)19/h1-12,22H,13-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0784 kcal/mol

Physical Properties
Molecular Weight: 292.402 g/mol	logS: -4.67518	SlogP: 2.95	Reactive groups: 0

Topological Properties
Globularity: 0.387057	Sterimol/B1: 2.31378	Sterimol/B2: 4.82358	Sterimol/B3: 5.26577
Sterimol/B4: 7.60024	Sterimol/L: 12.9909

Surface and Volume Properties
Accessible surface: 538.691	Positive charged surface: 348.301	Negative charged surface: 184.414	Volume: 313.5
Hydrophobic surface: 494.792	Hydrophilic surface: 43.899

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:

MMs03158327
PUBCHEM-ZINC04695050