MMsINC Database Search


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

MMsINC code: MMs01121010

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(\N=C\1/c2c([nH]c(C)c2CC)CCC/1)C(=O)C1CC1

InChI:

InChI=1/C15H20N2O2/c1-3-11-9(2)16-12-5-4-6-13(14(11)12)17-19-15(18)10-7-8-10/h10,16H,3-8H2,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.178 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.37476	SlogP: 2.87906	Reactive groups: 0

Topological Properties
Globularity: 0.0632071	Sterimol/B1: 2.14973	Sterimol/B2: 2.44	Sterimol/B3: 4.54563
Sterimol/B4: 8.49611	Sterimol/L: 14.7745

Surface and Volume Properties
Accessible surface: 514.067	Positive charged surface: 368.612	Negative charged surface: 145.455	Volume: 265.875
Hydrophobic surface: 381.237	Hydrophilic surface: 132.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.