MMsINC Database Search


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

MMsINC code: MMs00543445

Type: Ionized
Formula: C₂₃H₂₄NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccccc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C23H25NO2/c1-2-3-7-18-10-12-20(13-11-18)24-21(15-17-23(25)26)14-16-22(24)19-8-5-4-6-9-19/h4-6,8-14,16H,2-3,7,15,17H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4125 kcal/mol

Physical Properties
Molecular Weight: 346.45 g/mol	logS: -6.28689	SlogP: 4.16934	Reactive groups: 0

Topological Properties
Globularity: 0.0921303	Sterimol/B1: 2.86188	Sterimol/B2: 4.26254	Sterimol/B3: 6.96656
Sterimol/B4: 7.20822	Sterimol/L: 16.0341

Surface and Volume Properties
Accessible surface: 646.597	Positive charged surface: 402.025	Negative charged surface: 244.573	Volume: 368.125
Hydrophobic surface: 524.099	Hydrophilic surface: 122.498

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00543444
CHEMBLOCK-ZINC04140736