MMsINC Database Search


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

MMsINC code: MMs00850501

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

o1nc(cc1-c1ccc(OC)cc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C17H21N3O4/c1-22-14-4-2-13(3-5-14)16-12-15(19-24-16)17(21)18-6-7-20-8-10-23-11-9-20/h2-5,12H,6-11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.16 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.96521	SlogP: 1.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0123828	Sterimol/B1: 2.72641	Sterimol/B2: 2.91066	Sterimol/B3: 3.3577
Sterimol/B4: 5.11708	Sterimol/L: 21.7686

Surface and Volume Properties
Accessible surface: 617.4	Positive charged surface: 450.283	Negative charged surface: 167.117	Volume: 314.375
Hydrophobic surface: 508.395	Hydrophilic surface: 109.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00850502
CHEMDIV-ZINC00423638