MMsINC Database Search


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

MMsINC code: MMs00482206

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)CC(C)C)Cc1ccccc1

InChI:

InChI=1/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7266 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.8391	SlogP: 1.17187	Reactive groups: 0

Topological Properties
Globularity: 0.142123	Sterimol/B1: 3.06678	Sterimol/B2: 3.85617	Sterimol/B3: 4.55543
Sterimol/B4: 6.88717	Sterimol/L: 12.2098

Surface and Volume Properties
Accessible surface: 523.063	Positive charged surface: 330.494	Negative charged surface: 192.569	Volume: 282.5
Hydrophobic surface: 317.51	Hydrophilic surface: 205.553

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.