MMsINC Database Search


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

MMsINC code: MMs00362516

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N(C(=O)CC1NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C16H20N2O2/c19-15-11-14(17-12-7-3-1-4-8-12)16(20)18(15)13-9-5-2-6-10-13/h2,5-6,9-10,12,14,17H,1,3-4,7-8,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5866 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.13713	SlogP: 2.2408	Reactive groups: 0

Topological Properties
Globularity: 0.0637008	Sterimol/B1: 2.47995	Sterimol/B2: 3.66333	Sterimol/B3: 3.84356
Sterimol/B4: 4.77887	Sterimol/L: 16.5037

Surface and Volume Properties
Accessible surface: 513.499	Positive charged surface: 329.937	Negative charged surface: 183.562	Volume: 270.5
Hydrophobic surface: 427.59	Hydrophilic surface: 85.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.