MMsINC Database Search


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

MMsINC code: MMs03277120

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O=C(NCCCCC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19NO/c1-2-3-6-12-17-16(18)15-11-7-9-13-8-4-5-10-14(13)15/h4-5,7-11H,2-3,6,12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0899 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.96831	SlogP: 3.7598	Reactive groups: 0

Topological Properties
Globularity: 0.0117919	Sterimol/B1: 2.47025	Sterimol/B2: 2.54408	Sterimol/B3: 4.41479
Sterimol/B4: 5.46406	Sterimol/L: 17.2728

Surface and Volume Properties
Accessible surface: 503.609	Positive charged surface: 326.101	Negative charged surface: 168.19	Volume: 259
Hydrophobic surface: 447.98	Hydrophilic surface: 55.629

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

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: no related molecules available.