MMsINC Database Search


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

MMsINC code: MMs02456795

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

OC1(/C(/CCCC1(C)C)=C\c1ccccc1)c1ncccc1

InChI:

InChI=1/C20H23NO/c1-19(2)13-8-11-17(15-16-9-4-3-5-10-16)20(19,22)18-12-6-7-14-21-18/h3-7,9-10,12,14-15,22H,8,11,13H2,1-2H3/b17-15+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.775 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -3.68705	SlogP: 4.8744	Reactive groups: 0

Topological Properties
Globularity: 0.192045	Sterimol/B1: 3.64931	Sterimol/B2: 3.93114	Sterimol/B3: 3.96459
Sterimol/B4: 7.45482	Sterimol/L: 13.0763

Surface and Volume Properties
Accessible surface: 520.79	Positive charged surface: 338.193	Negative charged surface: 182.597	Volume: 305.875
Hydrophobic surface: 467.931	Hydrophilic surface: 52.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.