MMsINC Database Search


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

MMsINC code: MMs03560859

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CC)C(=O)NC(CC(=O)NCCC)c1ccccc1

InChI:

InChI=1/C15H22N2O3/c1-3-10-16-14(18)11-13(17-15(19)20-4-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(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)=7.42751 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.51851	SlogP: 2.4856	Reactive groups: 0

Topological Properties
Globularity: 0.0761527	Sterimol/B1: 3.61527	Sterimol/B2: 3.80275	Sterimol/B3: 6.32873
Sterimol/B4: 6.38062	Sterimol/L: 15.1249

Surface and Volume Properties
Accessible surface: 574.609	Positive charged surface: 403.162	Negative charged surface: 171.447	Volume: 284.375
Hydrophobic surface: 444.938	Hydrophilic surface: 129.671

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.