MMsINC Database Search


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

MMsINC code: MMs01195158

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-13-7-9-14(10-8-13)16(11-19(21)22)17-12-20(2)18-6-4-3-5-15(17)18/h3-10,12,16H,11H2,1-2H3,(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2418 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -3.85841	SlogP: 3.11782	Reactive groups: 0

Topological Properties
Globularity: 0.300741	Sterimol/B1: 2.46122	Sterimol/B2: 4.83122	Sterimol/B3: 5.19771
Sterimol/B4: 8.2592	Sterimol/L: 13.8231

Surface and Volume Properties
Accessible surface: 545.182	Positive charged surface: 314.581	Negative charged surface: 227.316	Volume: 297.625
Hydrophobic surface: 447.304	Hydrophilic surface: 97.878

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

MMs01195157
COMGENEX-ZINC06724535