MMsINC Database Search


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

MMsINC code: MMs01851809

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H23N3O4/c20-15(21)14(12-13-4-2-1-3-5-13)18-16(22)17-6-7-19-8-10-23-11-9-19/h1-5,14H,6-12H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2255 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.61891	SlogP: 0.31367	Reactive groups: 1

Topological Properties
Globularity: 0.0580665	Sterimol/B1: 2.52779	Sterimol/B2: 3.22301	Sterimol/B3: 3.92025
Sterimol/B4: 9.25711	Sterimol/L: 15.7267

Surface and Volume Properties
Accessible surface: 594.527	Positive charged surface: 423.506	Negative charged surface: 171.021	Volume: 310.25
Hydrophobic surface: 443.181	Hydrophilic surface: 151.346

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.