MMsINC Database Search


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

MMsINC code: MMs02860340

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

OC(=O)C(CCN(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19NO2/c1-17(2)11-10-15(16(18)19)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15H,10-11H2,1-2H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5799 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.26785	SlogP: 2.9597	Reactive groups: 0

Topological Properties
Globularity: 0.130938	Sterimol/B1: 2.29873	Sterimol/B2: 4.13453	Sterimol/B3: 5.80433
Sterimol/B4: 6.16572	Sterimol/L: 13.9147

Surface and Volume Properties
Accessible surface: 491.375	Positive charged surface: 337.393	Negative charged surface: 145.298	Volume: 265.375
Hydrophobic surface: 416.658	Hydrophilic surface: 74.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.