MMsINC Database Search


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

MMsINC code: MMs00732524

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OCCCCNC(=O)c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C17H19NO2/c19-11-2-1-10-18-17(20)15-9-8-13-7-6-12-4-3-5-14(15)16(12)13/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3113 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.45569	SlogP: 2.44064	Reactive groups: 0

Topological Properties
Globularity: 0.0127951	Sterimol/B1: 2.37945	Sterimol/B2: 2.38142	Sterimol/B3: 2.5605
Sterimol/B4: 7.32255	Sterimol/L: 17.5156

Surface and Volume Properties
Accessible surface: 529.591	Positive charged surface: 358.965	Negative charged surface: 159.555	Volume: 273.125
Hydrophobic surface: 441.206	Hydrophilic surface: 88.385

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