MMsINC Database Search


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

MMsINC code: MMs00818477

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C19H23N3O2/c1-15-3-4-16(2)19(13-15)21-11-9-20(10-12-21)14-17-5-7-18(8-6-17)22(23)24/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.382 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.52715	SlogP: 2.38314	Reactive groups: 0

Topological Properties
Globularity: 0.0784527	Sterimol/B1: 2.09395	Sterimol/B2: 3.66977	Sterimol/B3: 4.08529
Sterimol/B4: 7.2821	Sterimol/L: 17.4058

Surface and Volume Properties
Accessible surface: 596.373	Positive charged surface: 369.934	Negative charged surface: 226.439	Volume: 334.625
Hydrophobic surface: 483.558	Hydrophilic surface: 112.815

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

MMs00818476
CHEMBRIDGE-ZINC04981142