MMsINC Database Search


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

MMsINC code: MMs00086488

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccc(N2C(=O)C(NCc3cccnc3)CC2=O)cc1

InChI:

InChI=1/C17H17N3O3/c1-23-14-6-4-13(5-7-14)20-16(21)9-15(17(20)22)19-11-12-3-2-8-18-10-12/h2-8,10,15,19H,9,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9837 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.22613	SlogP: 1.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0640596	Sterimol/B1: 3.28139	Sterimol/B2: 3.3297	Sterimol/B3: 4.11594
Sterimol/B4: 6.97484	Sterimol/L: 17.5501

Surface and Volume Properties
Accessible surface: 564.604	Positive charged surface: 381.938	Negative charged surface: 182.666	Volume: 295.625
Hydrophobic surface: 452.876	Hydrophilic surface: 111.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.