MMsINC Database Search


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

MMsINC code: MMs01249947

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCCCCC(O)=O

InChI:

InChI=1/C16H19N3O4/c20-14(17-9-5-1-2-8-15(21)22)10-19-11-18-13-7-4-3-6-12(13)16(19)23/h3-4,6-7,11H,1-2,5,8-10H2,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1627 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.63738	SlogP: 1.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0344213	Sterimol/B1: 2.32256	Sterimol/B2: 3.42279	Sterimol/B3: 3.6427
Sterimol/B4: 5.776	Sterimol/L: 21.1654

Surface and Volume Properties
Accessible surface: 600.71	Positive charged surface: 403.016	Negative charged surface: 197.694	Volume: 298.375
Hydrophobic surface: 385.987	Hydrophilic surface: 214.723

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01249948
ENAMINE-ZINC02328599