MMsINC Database Search


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

MMsINC code: MMs01042277

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O=C(C)c1[nH]c(C)c(C(=O)NC(CC)C)c1C

InChI:

InChI=1/C13H20N2O2/c1-6-7(2)14-13(17)11-8(3)12(10(5)16)15-9(11)4/h7,15H,6H2,1-5H3,(H,14,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7288 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.76947	SlogP: 2.36244	Reactive groups: 0

Topological Properties
Globularity: 0.0733657	Sterimol/B1: 2.49792	Sterimol/B2: 3.28427	Sterimol/B3: 4.57021
Sterimol/B4: 5.97503	Sterimol/L: 14.0377

Surface and Volume Properties
Accessible surface: 480.952	Positive charged surface: 305.108	Negative charged surface: 175.844	Volume: 247.75
Hydrophobic surface: 348.588	Hydrophilic surface: 132.364

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.