MMsINC Database Search


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

MMsINC code: MMs00720779

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O1C(C[NH+](CC1C)CCCCOc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C20H27NO2/c1-16-14-21(15-17(2)23-16)11-5-6-12-22-20-10-9-18-7-3-4-8-19(18)13-20/h3-4,7-10,13,16-17H,5-6,11-12,14-15H2,1-2H3/p+1/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3468 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.53608	SlogP: 2.6909	Reactive groups: 0

Topological Properties
Globularity: 0.0230062	Sterimol/B1: 2.37628	Sterimol/B2: 2.58548	Sterimol/B3: 4.0563
Sterimol/B4: 6.56349	Sterimol/L: 20.9538

Surface and Volume Properties
Accessible surface: 636.83	Positive charged surface: 454.873	Negative charged surface: 171.691	Volume: 339.875
Hydrophobic surface: 565.292	Hydrophilic surface: 71.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00720778
CHEMBRIDGE-ZINC02825173