MMsINC Database Search


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

MMsINC code: MMs03071789

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(C)C)-c1ncccc1

InChI:

InChI=1/C18H16N2O2/c1-11(2)12-6-7-15-13(9-12)14(18(21)22)10-17(20-15)16-5-3-4-8-19-16/h3-11H,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)=74.7519 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.81347	SlogP: 2.7837	Reactive groups: 0

Topological Properties
Globularity: 0.0342502	Sterimol/B1: 2.38658	Sterimol/B2: 3.77582	Sterimol/B3: 4.90902
Sterimol/B4: 6.38539	Sterimol/L: 16.4314

Surface and Volume Properties
Accessible surface: 536.307	Positive charged surface: 307.192	Negative charged surface: 224.105	Volume: 284.5
Hydrophobic surface: 383.538	Hydrophilic surface: 152.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03071788
PUBCHEM-ZINC03757240