MMsINC Database Search


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

MMsINC code: MMs03099116

Type: Ionized
Formula: C₁₉H₂₁N₂O₂+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C([NH2+]C)c1ccccc1)CC

InChI:

InChI=1/C19H20N2O2/c1-3-23-19(22)18-16(14-11-7-8-12-15(14)21-18)17(20-2)13-9-5-4-6-10-13/h4-12,17,20-21H,3H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6937 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -4.02065	SlogP: 2.7227	Reactive groups: 0

Topological Properties
Globularity: 0.297915	Sterimol/B1: 3.68187	Sterimol/B2: 4.38025	Sterimol/B3: 6.42454
Sterimol/B4: 7.23011	Sterimol/L: 14.6837

Surface and Volume Properties
Accessible surface: 570.52	Positive charged surface: 381.406	Negative charged surface: 187.87	Volume: 316.5
Hydrophobic surface: 467.055	Hydrophilic surface: 103.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03099115
PUBCHEM-ZINC04202847