MMsINC Database Search


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

MMsINC code: MMs02305898

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1c3CCCCc3ccc1)cccc2

InChI:

InChI=1/C21H19NO2/c23-20-13-16-8-2-1-7-15(16)12-18(20)21(24)22-19-11-5-9-14-6-3-4-10-17(14)19/h1-2,5,7-9,11-13,23H,3-4,6,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.867 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -6.43359	SlogP: 4.67644	Reactive groups: 0

Topological Properties
Globularity: 0.0263388	Sterimol/B1: 2.2134	Sterimol/B2: 2.47991	Sterimol/B3: 3.85758
Sterimol/B4: 7.44024	Sterimol/L: 16.3177

Surface and Volume Properties
Accessible surface: 570.251	Positive charged surface: 344.293	Negative charged surface: 214.888	Volume: 313.125
Hydrophobic surface: 502.679	Hydrophilic surface: 67.572

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.