MMsINC Database Search


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

MMsINC code: MMs00919019

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(=O)NCCC

InChI:

InChI=1/C15H20N2O3/c1-2-9-16-14(18)11-5-7-12(8-6-11)17-15(19)13-4-3-10-20-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,18)(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6104 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.9571	SlogP: 1.9439	Reactive groups: 0

Topological Properties
Globularity: 0.0187987	Sterimol/B1: 2.89308	Sterimol/B2: 2.9014	Sterimol/B3: 3.27034
Sterimol/B4: 4.78736	Sterimol/L: 18.7811

Surface and Volume Properties
Accessible surface: 553.296	Positive charged surface: 383.124	Negative charged surface: 170.172	Volume: 274.25
Hydrophobic surface: 434.784	Hydrophilic surface: 118.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.