MMsINC Database Search


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

MMsINC code: MMs00847165

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC(=O)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-14-6-8-15(9-7-14)12-20-13-16(10-11-19(21)22)17-4-2-3-5-18(17)20/h2-9,13H,10-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8578 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.7234	SlogP: 4.28159	Reactive groups: 0

Topological Properties
Globularity: 0.0914019	Sterimol/B1: 2.11515	Sterimol/B2: 3.31508	Sterimol/B3: 5.41966
Sterimol/B4: 7.14764	Sterimol/L: 16.8033

Surface and Volume Properties
Accessible surface: 556.272	Positive charged surface: 328.24	Negative charged surface: 223.214	Volume: 300.125
Hydrophobic surface: 439.567	Hydrophilic surface: 116.705

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

MMs00847166
CHEMDIV-ZINC00259640