MMsINC Database Search


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

MMsINC code: MMs00071159

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCN(CCC)C(=O)C1CC(=O)Nc1ccccc1

InChI:

InChI=1/C15H20N2O3/c1-2-8-17-9-10-20-13(15(17)19)11-14(18)16-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4937 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.35593	SlogP: 1.6526	Reactive groups: 0

Topological Properties
Globularity: 0.0434504	Sterimol/B1: 2.3507	Sterimol/B2: 3.20943	Sterimol/B3: 3.48113
Sterimol/B4: 5.96325	Sterimol/L: 17.5427

Surface and Volume Properties
Accessible surface: 535.672	Positive charged surface: 380.705	Negative charged surface: 154.967	Volume: 273.5
Hydrophobic surface: 441.864	Hydrophilic surface: 93.808

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.