MMsINC Database Search


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

MMsINC code: MMs03876256

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OCCCNC(CC=C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO/c1-2-7-17(18-12-6-13-19)16-11-5-9-14-8-3-4-10-15(14)16/h2-5,8-11,17-19H,1,6-7,12-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1456 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.69409	SlogP: 3.5245	Reactive groups: 0

Topological Properties
Globularity: 0.1217	Sterimol/B1: 2.10386	Sterimol/B2: 2.43027	Sterimol/B3: 5.55571
Sterimol/B4: 7.2707	Sterimol/L: 15.2545

Surface and Volume Properties
Accessible surface: 515.304	Positive charged surface: 328.563	Negative charged surface: 177.317	Volume: 275.375
Hydrophobic surface: 418.211	Hydrophilic surface: 97.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03876257
PUBCHEM-ZINC06856194