MMsINC Database Search


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

MMsINC code: MMs00847088

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1ccc(NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H15NO2/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(7-9-14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7747 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.65301	SlogP: 2.23702	Reactive groups: 0

Topological Properties
Globularity: 0.0532846	Sterimol/B1: 3.27899	Sterimol/B2: 3.63795	Sterimol/B3: 3.64703
Sterimol/B4: 4.07084	Sterimol/L: 16.7024

Surface and Volume Properties
Accessible surface: 492.625	Positive charged surface: 267.81	Negative charged surface: 224.814	Volume: 245.5
Hydrophobic surface: 386.17	Hydrophilic surface: 106.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00847087
CHEMDIV-ZINC00259187