MMsINC Database Search


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

MMsINC code: MMs00132464

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

O(C(=O)Cn1nc(nn1)-c1ccc(OCC)cc1)C1CCCCC1

InChI:

InChI=1/C17H22N4O3/c1-2-23-14-10-8-13(9-11-14)17-18-20-21(19-17)12-16(22)24-15-6-4-3-5-7-15/h8-11,15H,2-7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2246 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -4.17203	SlogP: 2.8811	Reactive groups: 1

Topological Properties
Globularity: 0.0298126	Sterimol/B1: 2.7861	Sterimol/B2: 3.30783	Sterimol/B3: 3.70634
Sterimol/B4: 7.074	Sterimol/L: 20.1426

Surface and Volume Properties
Accessible surface: 628.736	Positive charged surface: 423.094	Negative charged surface: 205.641	Volume: 318.375
Hydrophobic surface: 504.611	Hydrophilic surface: 124.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.