MMsINC Database Search


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

MMsINC code: MMs00258703

Type: Ionized
Formula: C₂₂H₂₈NO+

SMILES:

O(C(C#CC[NH+](CC)CC)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C22H27NO/c1-4-23(5-2)19-13-18-22(24-6-3,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7-12,14-17H,4-6,19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3852 kcal/mol

Physical Properties
Molecular Weight: 322.472 g/mol	logS: -5.05235	SlogP: 3.20631	Reactive groups: 0

Topological Properties
Globularity: 0.239108	Sterimol/B1: 4.75157	Sterimol/B2: 5.26101	Sterimol/B3: 5.46769
Sterimol/B4: 5.83883	Sterimol/L: 15.303

Surface and Volume Properties
Accessible surface: 646.901	Positive charged surface: 439.101	Negative charged surface: 207.8	Volume: 366.5
Hydrophobic surface: 557.102	Hydrophilic surface: 89.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00258702
ASINEX-ZINC01823248