MMsINC Database Search


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

MMsINC code: MMs00003479

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O(C(=O)C(N)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4269 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.13655	SlogP: 1.60077	Reactive groups: 0

Topological Properties
Globularity: 0.0329294	Sterimol/B1: 2.81275	Sterimol/B2: 3.18789	Sterimol/B3: 3.77116
Sterimol/B4: 4.77098	Sterimol/L: 15.6286

Surface and Volume Properties
Accessible surface: 467.932	Positive charged surface: 300.503	Negative charged surface: 164.249	Volume: 231.875
Hydrophobic surface: 326.865	Hydrophilic surface: 141.067

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