MMsINC Database Search


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

MMsINC code: MMs01193562

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O(CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(O)=O)C

InChI:

InChI=1/C17H23N3O4/c1-4-11(2)20-14-6-5-12(17(22)23)9-13(14)19-15(20)7-8-18-16(21)10-24-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,21)(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7691 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.70624	SlogP: 2.10607	Reactive groups: 0

Topological Properties
Globularity: 0.0589332	Sterimol/B1: 2.12417	Sterimol/B2: 2.49744	Sterimol/B3: 4.93478
Sterimol/B4: 9.14359	Sterimol/L: 19.1543

Surface and Volume Properties
Accessible surface: 610.311	Positive charged surface: 424.75	Negative charged surface: 185.561	Volume: 323.375
Hydrophobic surface: 384.741	Hydrophilic surface: 225.57

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01193563
COMGENEX-ZINC06722895