MMsINC Database Search


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

MMsINC code: MMs01128803

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)NCCCC)cc1)CC

InChI:

InChI=1/C14H20N2O3/c1-3-5-10-15-14(18)16-12-8-6-11(7-9-12)13(17)19-4-2/h6-9H,3-5,10H2,1-2H3,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8377 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.18133	SlogP: 2.7849	Reactive groups: 0

Topological Properties
Globularity: 0.0128295	Sterimol/B1: 2.63259	Sterimol/B2: 2.92015	Sterimol/B3: 3.47565
Sterimol/B4: 5.56637	Sterimol/L: 19.6125

Surface and Volume Properties
Accessible surface: 562.975	Positive charged surface: 399.547	Negative charged surface: 163.429	Volume: 268
Hydrophobic surface: 412.298	Hydrophilic surface: 150.677

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.