MMsINC Database Search


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

MMsINC code: MMs01913639

Type: Neutral
Formula: C₂₀H₂₂N₆O₃

SMILES:

O(CC)c1ccc(Nc2nc(Nc3cc(C)c(cc3)C)c([N+](=O)[O-])c(n2)N)cc1

InChI:

InChI=1/C20H22N6O3/c1-4-29-16-9-7-14(8-10-16)23-20-24-18(21)17(26(27)28)19(25-20)22-15-6-5-12(2)13(3)11-15/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6558 kcal/mol

Physical Properties
Molecular Weight: 394.435 g/mol	logS: -6.58918	SlogP: 4.46974	Reactive groups: 0

Topological Properties
Globularity: 0.0259985	Sterimol/B1: 3.24015	Sterimol/B2: 3.30889	Sterimol/B3: 4.20541
Sterimol/B4: 7.93049	Sterimol/L: 20.0212

Surface and Volume Properties
Accessible surface: 685.149	Positive charged surface: 412.836	Negative charged surface: 272.313	Volume: 368.875
Hydrophobic surface: 461.925	Hydrophilic surface: 223.224

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