MMsINC Database Search


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

MMsINC code: MMs00459047

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1CCCC)cccc2

InChI:

InChI=1/C17H23NO2/c1-3-5-9-14-16(19)13-10-7-8-11-15(13)18(17(14)20)12-6-4-2/h7-8,10-11,19H,3-6,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9888 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -4.39009	SlogP: 4.2926	Reactive groups: 0

Topological Properties
Globularity: 0.0710053	Sterimol/B1: 2.23016	Sterimol/B2: 3.26162	Sterimol/B3: 4.16234
Sterimol/B4: 8.17025	Sterimol/L: 15.3137

Surface and Volume Properties
Accessible surface: 539.915	Positive charged surface: 374.31	Negative charged surface: 165.605	Volume: 288.25
Hydrophobic surface: 440.917	Hydrophilic surface: 98.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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.