MMsINC Database Search


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

MMsINC code: MMs00831719

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H17NO2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19(21)22)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1156 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -6.10281	SlogP: 3.3887	Reactive groups: 0

Topological Properties
Globularity: 0.0303618	Sterimol/B1: 2.38736	Sterimol/B2: 4.60697	Sterimol/B3: 4.90972
Sterimol/B4: 5.62563	Sterimol/L: 16.4785

Surface and Volume Properties
Accessible surface: 540.845	Positive charged surface: 283.725	Negative charged surface: 245.998	Volume: 292.75
Hydrophobic surface: 404.169	Hydrophilic surface: 136.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00831718
CHEMDIV-ZINC00087402