MMsINC Database Search


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

MMsINC code: MMs01737179

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(NC(OC(C)(C)C)=O)CC(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C17H21N3O4/c1-17(2,3)24-16(23)18-20-10-14(21)19-9-12-7-5-4-6-11(12)8-13(19)15(20)22/h4-7,13H,8-10H2,1-3H3,(H,18,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.997 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.16725	SlogP: 1.48817	Reactive groups: 0

Topological Properties
Globularity: 0.073031	Sterimol/B1: 3.4358	Sterimol/B2: 3.58632	Sterimol/B3: 4.43594
Sterimol/B4: 4.53849	Sterimol/L: 16.6324

Surface and Volume Properties
Accessible surface: 566.351	Positive charged surface: 361.17	Negative charged surface: 205.181	Volume: 306.125
Hydrophobic surface: 384.593	Hydrophilic surface: 181.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.