MMsINC Database Search


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

MMsINC code: MMs02361662

Type: Ionized
Formula: C₁₉H₁₉N₂O₂+

SMILES:

O(CCOc1c2c(ccc1)cccc2)c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C19H18N2O2/c20-19(21)15-7-3-8-16(13-15)22-11-12-23-18-10-4-6-14-5-1-2-9-17(14)18/h1-10,13H,11-12H2,(H3,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5472 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -5.58635	SlogP: 1.762	Reactive groups: 0

Topological Properties
Globularity: 0.0757543	Sterimol/B1: 2.68637	Sterimol/B2: 3.67523	Sterimol/B3: 4.77219
Sterimol/B4: 6.1048	Sterimol/L: 16.3176

Surface and Volume Properties
Accessible surface: 596.999	Positive charged surface: 382.758	Negative charged surface: 202.686	Volume: 309.125
Hydrophobic surface: 468.905	Hydrophilic surface: 128.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02361661
NCID-ZINC01749246