MMsINC Database Search


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

MMsINC code: MMs00719733

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(CCCC[NH+](Cc1ccccc1)C)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C22H29NO2/c1-4-10-19-13-14-21(22(17-19)24-3)25-16-9-8-15-23(2)18-20-11-6-5-7-12-20/h4-7,10-14,17H,8-9,15-16,18H2,1-3H3/p+1/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2945 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.95767	SlogP: 3.8686	Reactive groups: 0

Topological Properties
Globularity: 0.0291597	Sterimol/B1: 2.39698	Sterimol/B2: 3.85191	Sterimol/B3: 4.08472
Sterimol/B4: 8.49746	Sterimol/L: 22.5247

Surface and Volume Properties
Accessible surface: 714.036	Positive charged surface: 528.746	Negative charged surface: 185.29	Volume: 376.125
Hydrophobic surface: 661.095	Hydrophilic surface: 52.941

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:

MMs00719732
CHEMBRIDGE-ZINC02823158