MMsINC Database Search


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

MMsINC code: MMs03786439

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O(CC(O)C(O)COc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N

InChI:

InChI=1/C18H22N4O4/c19-17(20)11-1-5-13(6-2-11)25-9-15(23)16(24)10-26-14-7-3-12(4-8-14)18(21)22/h1-8,15-16,23-24H,9-10H2,(H3,19,20)(H3,21,22)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.627 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -3.78066	SlogP: 0.43434	Reactive groups: 0

Topological Properties
Globularity: 0.00996243	Sterimol/B1: 2.84443	Sterimol/B2: 3.24032	Sterimol/B3: 3.42226
Sterimol/B4: 5.75352	Sterimol/L: 22.1996

Surface and Volume Properties
Accessible surface: 639.57	Positive charged surface: 390.588	Negative charged surface: 248.982	Volume: 337.75
Hydrophobic surface: 326.932	Hydrophilic surface: 312.638

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03786440
PUBCHEM-ZINC06535301