MMsINC Database Search


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

MMsINC code: MMs02023454

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(CC(NC(=O)C(=O)c1c2c([nH]c1C)cccc2)C)C

InChI:

InChI=1/C15H18N2O3/c1-9(8-20-3)16-15(19)14(18)13-10(2)17-12-7-5-4-6-11(12)13/h4-7,9,17H,8H2,1-3H3,(H,16,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0013 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.9355	SlogP: 1.81012	Reactive groups: 0

Topological Properties
Globularity: 0.0677583	Sterimol/B1: 2.238	Sterimol/B2: 3.67164	Sterimol/B3: 3.71665
Sterimol/B4: 8.29837	Sterimol/L: 15.772

Surface and Volume Properties
Accessible surface: 540.058	Positive charged surface: 359.022	Negative charged surface: 176.755	Volume: 269.875
Hydrophobic surface: 430.441	Hydrophilic surface: 109.617

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.