MMsINC Database Search


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

MMsINC code: MMs00871307

Type: Neutral
Formula: C₁₉H₂₇NO₂

SMILES:

O(Cc1ccccc1)CCOC(C#CCN1CCCCC1)C

InChI:

InChI=1/C19H27NO2/c1-18(9-8-14-20-12-6-3-7-13-20)22-16-15-21-17-19-10-4-2-5-11-19/h2,4-5,10-11,18H,3,6-7,12-17H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4034 kcal/mol

Physical Properties
Molecular Weight: 301.43 g/mol	logS: -3.55121	SlogP: 3.36401	Reactive groups: 0

Topological Properties
Globularity: 0.0857955	Sterimol/B1: 2.11504	Sterimol/B2: 2.79758	Sterimol/B3: 5.87358
Sterimol/B4: 8.28004	Sterimol/L: 16.6123

Surface and Volume Properties
Accessible surface: 657.238	Positive charged surface: 486.9	Negative charged surface: 170.338	Volume: 330.25
Hydrophobic surface: 589.755	Hydrophilic surface: 67.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00871308
CHEMDIV-ZINC02182883