MMsINC Database Search


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

MMsINC code: MMs03546701

Type: Ionized
Formula: C₁₉H₁₅N₂O₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1Cc1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C19H16N2O2/c22-19(23)10-15-14-6-2-4-8-17(14)21-18(15)9-12-11-20-16-7-3-1-5-13(12)16/h1-8,11,20-21H,9-10H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3634 kcal/mol

Physical Properties
Molecular Weight: 303.341 g/mol	logS: -4.21185	SlogP: 2.53234	Reactive groups: 0

Topological Properties
Globularity: 0.114863	Sterimol/B1: 2.83232	Sterimol/B2: 4.07907	Sterimol/B3: 4.85195
Sterimol/B4: 6.35715	Sterimol/L: 14.6098

Surface and Volume Properties
Accessible surface: 536.085	Positive charged surface: 275.273	Negative charged surface: 251.865	Volume: 292
Hydrophobic surface: 392.209	Hydrophilic surface: 143.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03546700
PUBCHEM-ZINC06117679