MMsINC Database Search


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

MMsINC code: MMs03393806

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

o1nc(c2c1cccc2)\C=C\c1ccccc1OCC[NH+](CC)CC

InChI:

InChI=1/C21H24N2O2/c1-3-23(4-2)15-16-24-20-11-7-5-9-17(20)13-14-19-18-10-6-8-12-21(18)25-22-19/h5-14H,3-4,15-16H2,1-2H3/p+1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.683 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.85641	SlogP: 3.3017	Reactive groups: 0

Topological Properties
Globularity: 0.176637	Sterimol/B1: 2.51296	Sterimol/B2: 4.32196	Sterimol/B3: 5.86232
Sterimol/B4: 8.04699	Sterimol/L: 14.8113

Surface and Volume Properties
Accessible surface: 586.633	Positive charged surface: 382.328	Negative charged surface: 201.803	Volume: 353.25
Hydrophobic surface: 523.872	Hydrophilic surface: 62.761

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:

MMs03393805
PUBCHEM-ZINC05807623