MMsINC Database Search


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

MMsINC code: MMs02137462

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1CCc2cc(ccc12)CNC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H19NO2/c1-12-3-5-16(9-13(12)2)18(20)19-11-14-4-6-17-15(10-14)7-8-21-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.296 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.481	SlogP: 3.43471	Reactive groups: 0

Topological Properties
Globularity: 0.0543677	Sterimol/B1: 2.24127	Sterimol/B2: 3.98945	Sterimol/B3: 4.06447
Sterimol/B4: 6.35982	Sterimol/L: 17.0094

Surface and Volume Properties
Accessible surface: 554.157	Positive charged surface: 350.872	Negative charged surface: 203.285	Volume: 287.125
Hydrophobic surface: 493.777	Hydrophilic surface: 60.38

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.