MMsINC Database Search


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

MMsINC code: MMs00334421

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C22H24N2O2/c1-17-6-8-18(9-7-17)16-26-21-11-10-19(13-22(21)25-2)14-23-15-20-5-3-4-12-24-20/h3-13,23H,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5662 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -4.10625	SlogP: 4.04042	Reactive groups: 0

Topological Properties
Globularity: 0.059618	Sterimol/B1: 2.89341	Sterimol/B2: 4.22365	Sterimol/B3: 4.88486
Sterimol/B4: 6.89365	Sterimol/L: 21.207

Surface and Volume Properties
Accessible surface: 694.604	Positive charged surface: 494.292	Negative charged surface: 200.311	Volume: 366.875
Hydrophobic surface: 654.234	Hydrophilic surface: 40.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00334420
ASINEX-ZINC04413637