MMsINC Database Search


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

MMsINC code: MMs00823619

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO2/c23-20(17-24-21-9-5-2-6-10-21)16-22-13-11-19(12-14-22)15-18-7-3-1-4-8-18/h1-10,19-20,23H,11-17H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1652 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.87775	SlogP: 1.96387	Reactive groups: 0

Topological Properties
Globularity: 0.037558	Sterimol/B1: 2.52422	Sterimol/B2: 3.13335	Sterimol/B3: 4.50537
Sterimol/B4: 6.14949	Sterimol/L: 20.5296

Surface and Volume Properties
Accessible surface: 642.311	Positive charged surface: 444.566	Negative charged surface: 197.745	Volume: 350.875
Hydrophobic surface: 591.738	Hydrophilic surface: 50.573

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

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:

MMs00823618
CHEMBRIDGE-ZINC04993558