MMsINC Database Search


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

MMsINC code: MMs00402423

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

O1CCN(CC1)CCNC(=O)Nc1cnc2c(ccc(OC)c2)c1O

InChI:

InChI=1/C17H22N4O4/c1-24-12-2-3-13-14(10-12)19-11-15(16(13)22)20-17(23)18-4-5-21-6-8-25-9-7-21/h2-3,10-11H,4-9H2,1H3,(H,19,22)(H2,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2411 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -1.89453	SlogP: 1.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0159541	Sterimol/B1: 2.85623	Sterimol/B2: 3.55091	Sterimol/B3: 3.63778
Sterimol/B4: 4.68585	Sterimol/L: 21.4594

Surface and Volume Properties
Accessible surface: 618.304	Positive charged surface: 496.256	Negative charged surface: 116.306	Volume: 322.625
Hydrophobic surface: 470.394	Hydrophilic surface: 147.91

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00402424
ASINEX-ZINC04908236