MMsINC Database Search


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

MMsINC code: MMs00829335

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C18H19NO2/c1-3-12(2)19-18(20)17-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)17/h4-12,17H,3H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9017 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.64008	SlogP: 3.8389	Reactive groups: 0

Topological Properties
Globularity: 0.122768	Sterimol/B1: 2.51488	Sterimol/B2: 4.6465	Sterimol/B3: 5.54937
Sterimol/B4: 5.85872	Sterimol/L: 13.2796

Surface and Volume Properties
Accessible surface: 512.325	Positive charged surface: 317.418	Negative charged surface: 194.907	Volume: 285.875
Hydrophobic surface: 449.329	Hydrophilic surface: 62.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.