MMsINC Database Search


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

MMsINC code: MMs00908775

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)NCCCN(Cc1ccccc1)C

InChI:

InChI=1/C22H27N3O2/c1-24(17-18-8-3-2-4-9-18)14-7-13-23-22(27)19-10-5-11-20(16-19)25-15-6-12-21(25)26/h2-5,8-11,16H,6-7,12-15,17H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0519 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -3.7272	SlogP: 3.3317	Reactive groups: 0

Topological Properties
Globularity: 0.0254628	Sterimol/B1: 2.31172	Sterimol/B2: 4.16035	Sterimol/B3: 4.72594
Sterimol/B4: 5.5927	Sterimol/L: 22.7411

Surface and Volume Properties
Accessible surface: 681.887	Positive charged surface: 468.949	Negative charged surface: 212.938	Volume: 375.125
Hydrophobic surface: 595.151	Hydrophilic surface: 86.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00908776
CHEMDIV-ZINC03055613