MMsINC Database Search


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

MMsINC code: MMs00707220

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCN(CC1)C=1NC(C(C(OCC)=O)C(=O)N=1)c1ccccc1

InChI:

InChI=1/C17H21N3O4/c1-2-24-16(22)13-14(12-6-4-3-5-7-12)18-17(19-15(13)21)20-8-10-23-11-9-20/h3-7,13-14H,2,8-11H2,1H3,(H,18,19,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1115 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.6805	SlogP: 0.8205	Reactive groups: 0

Topological Properties
Globularity: 0.142649	Sterimol/B1: 2.54494	Sterimol/B2: 3.12579	Sterimol/B3: 4.74246
Sterimol/B4: 7.44972	Sterimol/L: 15.3534

Surface and Volume Properties
Accessible surface: 553.227	Positive charged surface: 414.824	Negative charged surface: 138.403	Volume: 309.5
Hydrophobic surface: 426.298	Hydrophilic surface: 126.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.