MMsINC Database Search


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

MMsINC code: MMs00256979

Type: Ionized
Formula: C₂₁H₂₄NO₂+

SMILES:

O1CC[NH+](CC1)CC#CCOC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23NO2/c1-3-9-19(10-4-1)21(20-11-5-2-6-12-20)24-16-8-7-13-22-14-17-23-18-15-22/h1-6,9-12,21H,13-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3674 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -4.3622	SlogP: 1.80661	Reactive groups: 0

Topological Properties
Globularity: 0.159065	Sterimol/B1: 2.23577	Sterimol/B2: 2.99753	Sterimol/B3: 5.80544
Sterimol/B4: 9.50036	Sterimol/L: 15.6438

Surface and Volume Properties
Accessible surface: 637.487	Positive charged surface: 427.704	Negative charged surface: 209.783	Volume: 345.625
Hydrophobic surface: 553.29	Hydrophilic surface: 84.197

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:

MMs00256978
ASINEX-ZINC01777311