MMsINC Database Search


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

MMsINC code: MMs02638868

Type: Neutral
Formula: C₁₇H₂₃N₃O₅

SMILES:

O(C)c1cc2c(NC(=O)N(CCC(=O)NC(CC)C)C2=O)cc1OC

InChI:

InChI=1/C17H23N3O5/c1-5-10(2)18-15(21)6-7-20-16(22)11-8-13(24-3)14(25-4)9-12(11)19-17(20)23/h8-10H,5-7H2,1-4H3,(H,18,21)(H,19,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7459 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -2.84335	SlogP: 1.9963	Reactive groups: 0

Topological Properties
Globularity: 0.0391561	Sterimol/B1: 2.51775	Sterimol/B2: 3.57751	Sterimol/B3: 4.44877
Sterimol/B4: 6.92972	Sterimol/L: 18.47

Surface and Volume Properties
Accessible surface: 622.572	Positive charged surface: 463.14	Negative charged surface: 159.432	Volume: 326.875
Hydrophobic surface: 432.18	Hydrophilic surface: 190.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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.