MMsINC Database Search


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

MMsINC code: MMs02237951

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

OC1Cc2c(CC1NC1CCCCC1)cccc2

InChI:

InChI=1/C16H23NO/c18-16-11-13-7-5-4-6-12(13)10-15(16)17-14-8-2-1-3-9-14/h4-7,14-18H,1-3,8-11H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4636 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -2.63932	SlogP: 2.43694	Reactive groups: 0

Topological Properties
Globularity: 0.0978263	Sterimol/B1: 2.44006	Sterimol/B2: 3.56244	Sterimol/B3: 3.76904
Sterimol/B4: 7.11117	Sterimol/L: 14.6146

Surface and Volume Properties
Accessible surface: 491.948	Positive charged surface: 354.33	Negative charged surface: 137.618	Volume: 262.75
Hydrophobic surface: 440.267	Hydrophilic surface: 51.681

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

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

MMs02237952
NCID-ZINC01580322