MMsINC Database Search


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

MMsINC code: MMs01259339

Type: Neutral
Formula: C₂₄H₃₅NO₂

SMILES:

O(CC(O)CNCCCCCC)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C24H35NO2/c1-4-5-6-10-17-25-18-22(26)19-27-23-15-13-21(14-16-23)24(2,3)20-11-8-7-9-12-20/h7-9,11-16,22,25-26H,4-6,10,17-19H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.579 kcal/mol

Physical Properties
Molecular Weight: 369.549 g/mol	logS: -6.22112	SlogP: 4.9221	Reactive groups: 0

Topological Properties
Globularity: 0.0311932	Sterimol/B1: 3.87634	Sterimol/B2: 4.45862	Sterimol/B3: 4.6297
Sterimol/B4: 4.98716	Sterimol/L: 24.8008

Surface and Volume Properties
Accessible surface: 747.186	Positive charged surface: 532.649	Negative charged surface: 214.538	Volume: 406.5
Hydrophobic surface: 626.227	Hydrophilic surface: 120.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs01259340
ENAMINE-ZINC02626772