MMsINC Database Search


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

MMsINC code: MMs00077550

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(C)(C)C

InChI:

InChI=1/C18H19NO2/c1-18(2,3)19-17(20)16-12-8-4-6-10-14(12)21-15-11-7-5-9-13(15)16/h4-11,16H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0763 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.76552	SlogP: 3.8389	Reactive groups: 0

Topological Properties
Globularity: 0.154621	Sterimol/B1: 3.03252	Sterimol/B2: 3.31462	Sterimol/B3: 3.87649
Sterimol/B4: 8.79106	Sterimol/L: 13.068

Surface and Volume Properties
Accessible surface: 514.402	Positive charged surface: 310.716	Negative charged surface: 203.686	Volume: 285
Hydrophobic surface: 448.043	Hydrophilic surface: 66.359

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.