MMsINC Database Search


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

MMsINC code: MMs01161389

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)CC=C)CC#C

InChI:

InChI=1/C22H28N2O2/c1-4-12-23(17-22(25)18-26-14-5-2)16-21-11-8-13-24(21)15-20-10-7-6-9-19(20)3/h2,4,6-11,13,22,25H,1,12,14-18H2,3H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1313 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -3.31889	SlogP: 1.95923	Reactive groups: 0

Topological Properties
Globularity: 0.20467	Sterimol/B1: 4.92469	Sterimol/B2: 5.04032	Sterimol/B3: 5.24183
Sterimol/B4: 6.41313	Sterimol/L: 16.9298

Surface and Volume Properties
Accessible surface: 631.214	Positive charged surface: 394.552	Negative charged surface: 236.661	Volume: 387
Hydrophobic surface: 505.583	Hydrophilic surface: 125.631

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:

MMs01161388
COMGENEX-ZINC04795200