MMsINC Database Search


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

MMsINC code: MMs01539449

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(CC(=O)NCCOC)C(=O)NC12CCCc1c2cccc1

InChI:

InChI=1/C17H21N3O4/c1-24-10-9-18-14(21)11-20-15(22)17(19-16(20)23)8-4-6-12-5-2-3-7-13(12)17/h2-3,5,7H,4,6,8-11H2,1H3,(H,18,21)(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.722 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.01846	SlogP: 0.84407	Reactive groups: 0

Topological Properties
Globularity: 0.0978577	Sterimol/B1: 2.5021	Sterimol/B2: 4.3511	Sterimol/B3: 5.66275
Sterimol/B4: 6.24522	Sterimol/L: 16.2872

Surface and Volume Properties
Accessible surface: 580.335	Positive charged surface: 419.735	Negative charged surface: 160.6	Volume: 309.5
Hydrophobic surface: 446.764	Hydrophilic surface: 133.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.