MMsINC Database Search


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

MMsINC code: MMs00912341

Type: Ionized
Formula: C₁₉H₂₀NO₂-

SMILES:

O=C([O-])c1cc2c3c(n(c2cc1)CCCCCC)cccc3

InChI:

InChI=1/C19H21NO2/c1-2-3-4-7-12-20-17-9-6-5-8-15(17)16-13-14(19(21)22)10-11-18(16)20/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9315 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -5.71996	SlogP: 4.0047	Reactive groups: 0

Topological Properties
Globularity: 0.0505676	Sterimol/B1: 2.16062	Sterimol/B2: 4.35	Sterimol/B3: 5.76437
Sterimol/B4: 7.04498	Sterimol/L: 16.7829

Surface and Volume Properties
Accessible surface: 570.774	Positive charged surface: 329.707	Negative charged surface: 230.324	Volume: 302.75
Hydrophobic surface: 457.804	Hydrophilic surface: 112.97

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

MMs00912340
CHEMDIV-ZINC03633931