MMsINC Database Search


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

MMsINC code: MMs01276571

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)NC(CC)C)C2=O)c2c1cccc2

InChI:

InChI=1/C17H21N3O4/c1-3-11(2)18-14(21)10-20-15(22)17(19-16(20)23)8-9-24-13-7-5-4-6-12(13)17/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)(H,19,23)/t11-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1766 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.23214	SlogP: 1.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0844305	Sterimol/B1: 2.29459	Sterimol/B2: 3.51834	Sterimol/B3: 6.05087
Sterimol/B4: 6.27323	Sterimol/L: 16.1999

Surface and Volume Properties
Accessible surface: 576.849	Positive charged surface: 373.03	Negative charged surface: 203.819	Volume: 310
Hydrophobic surface: 409.067	Hydrophilic surface: 167.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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.