MMsINC Database Search


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

MMsINC code: MMs00870741

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

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

InChI:

InChI=1/C20H19NO2/c1-2-3-6-14-9-11-15(12-10-14)19-13-17(20(22)23)16-7-4-5-8-18(16)21-19/h4-5,7-13H,2-3,6H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2057 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.61803	SlogP: 3.60787	Reactive groups: 0

Topological Properties
Globularity: 0.0310178	Sterimol/B1: 2.42127	Sterimol/B2: 4.5697	Sterimol/B3: 4.87546
Sterimol/B4: 5.31395	Sterimol/L: 18.8155

Surface and Volume Properties
Accessible surface: 576.867	Positive charged surface: 321.478	Negative charged surface: 245.115	Volume: 309.75
Hydrophobic surface: 456.255	Hydrophilic surface: 120.612

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:

MMs00870740
CHEMDIV-ZINC02108448