MMsINC Database Search


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

MMsINC code: MMs02949170

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C(NCC(=O)NC1CCCC1)Cc1ccccc1

InChI:

InChI=1/C15H20N2O2/c18-14(10-12-6-2-1-3-7-12)16-11-15(19)17-13-8-4-5-9-13/h1-3,6-7,13H,4-5,8-11H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9343 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.72097	SlogP: 1.40407	Reactive groups: 0

Topological Properties
Globularity: 0.0431049	Sterimol/B1: 2.25011	Sterimol/B2: 3.60517	Sterimol/B3: 3.64618
Sterimol/B4: 4.27522	Sterimol/L: 17.8633

Surface and Volume Properties
Accessible surface: 539.907	Positive charged surface: 369.982	Negative charged surface: 169.925	Volume: 265.125
Hydrophobic surface: 449.462	Hydrophilic surface: 90.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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.