MMsINC Database Search


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

MMsINC code: MMs02521078

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)c1ccccc1NC(=O)C)C

InChI:

InChI=1/C15H20N2O3/c1-10-8-17(9-11(2)20-10)15(19)13-6-4-5-7-14(13)16-12(3)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0629 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.58037	SlogP: 1.8944	Reactive groups: 0

Topological Properties
Globularity: 0.151137	Sterimol/B1: 3.31962	Sterimol/B2: 3.83085	Sterimol/B3: 4.78129
Sterimol/B4: 6.99149	Sterimol/L: 12.8176

Surface and Volume Properties
Accessible surface: 502.193	Positive charged surface: 330.958	Negative charged surface: 171.236	Volume: 270
Hydrophobic surface: 389.838	Hydrophilic surface: 112.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.