MMsINC Database Search


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

MMsINC code: MMs02812088

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OCCN1CCCCC1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-16-15-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,22H,7-8,13-16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.647 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.51187	SlogP: 3.6653	Reactive groups: 0

Topological Properties
Globularity: 0.308107	Sterimol/B1: 2.38365	Sterimol/B2: 2.94864	Sterimol/B3: 5.5657
Sterimol/B4: 8.46148	Sterimol/L: 13.0291

Surface and Volume Properties
Accessible surface: 525.109	Positive charged surface: 368.384	Negative charged surface: 156.725	Volume: 312.875
Hydrophobic surface: 489.661	Hydrophilic surface: 35.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02812089
PUBCHEM-ZINC01481782