MMsINC Database Search


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

MMsINC code: MMs02224856

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N2C(CCC2)C(=O)N(C)C1(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C17H21N3O4/c1-17(18-16(23)24-11-12-7-4-3-5-8-12)15(22)20-10-6-9-13(20)14(21)19(17)2/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,18,23)/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7483 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.82538	SlogP: 1.3584	Reactive groups: 0

Topological Properties
Globularity: 0.102057	Sterimol/B1: 2.51923	Sterimol/B2: 2.94109	Sterimol/B3: 5.23832
Sterimol/B4: 7.64322	Sterimol/L: 15.6758

Surface and Volume Properties
Accessible surface: 576.505	Positive charged surface: 397.96	Negative charged surface: 178.545	Volume: 308.625
Hydrophobic surface: 463.708	Hydrophilic surface: 112.797

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