MMsINC Database Search


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

MMsINC code: MMs00991621

Type: Ionized
Formula: C₂₃H₃₄N₃O₂+

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCC[NH+](CC(C)C)CC(C)C

InChI:

InChI=1/C23H33N3O2/c1-18(2)15-25(16-19(3)4)14-12-24-22(27)17-26-13-8-11-21(26)23(28)20-9-6-5-7-10-20/h5-11,13,18-19H,12,14-17H2,1-4H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5721 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -3.45541	SlogP: 2.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0884765	Sterimol/B1: 2.384	Sterimol/B2: 3.63086	Sterimol/B3: 5.97364
Sterimol/B4: 8.07332	Sterimol/L: 17.7481

Surface and Volume Properties
Accessible surface: 730.512	Positive charged surface: 481.775	Negative charged surface: 248.737	Volume: 418.875
Hydrophobic surface: 581.591	Hydrophilic surface: 148.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00991620
CHEMDIV-ZINC05142567