MMsINC Database Search


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

MMsINC code: MMs02981410

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NC(CC)C)C

InChI:

InChI=1/C15H20N2O2/c1-4-11(2)16-15(19)14(17-12(3)18)10-13-8-6-5-7-9-13/h5-11H,4H2,1-3H3,(H,16,19)(H,17,18)/b14-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4708 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.1385	SlogP: 2.0783	Reactive groups: 0

Topological Properties
Globularity: 0.0975552	Sterimol/B1: 2.02452	Sterimol/B2: 4.37755	Sterimol/B3: 5.18782
Sterimol/B4: 5.78248	Sterimol/L: 14.7798

Surface and Volume Properties
Accessible surface: 512.639	Positive charged surface: 311.234	Negative charged surface: 201.405	Volume: 269.625
Hydrophobic surface: 411.717	Hydrophilic surface: 100.922

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.