MMsINC Database Search


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

MMsINC code: MMs01737754

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)C)C

InChI:

InChI=1/C16H18N2O3/c1-9-15-12(11-6-4-5-7-13(11)17-15)8-14(16(20)21-3)18(9)10(2)19/h4-7,9,14,17H,8H2,1-3H3/t9-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.604 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.79445	SlogP: 2.27057	Reactive groups: 0

Topological Properties
Globularity: 0.0503362	Sterimol/B1: 2.10066	Sterimol/B2: 2.62967	Sterimol/B3: 3.37742
Sterimol/B4: 7.48593	Sterimol/L: 14.9252

Surface and Volume Properties
Accessible surface: 492.231	Positive charged surface: 326.708	Negative charged surface: 159.73	Volume: 269.75
Hydrophobic surface: 399.445	Hydrophilic surface: 92.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.