MMsINC Database Search


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

MMsINC code: MMs01207818

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

o1nc(nc1C(NC(=O)c1cc([N+](=O)[O-])ccc1)C(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H20N4O4/c1-12(2)17(21-19(25)15-8-5-9-16(11-15)24(26)27)20-22-18(23-28-20)14-7-4-6-13(3)10-14/h4-12,17H,1-3H3,(H,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.539 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -7.09266	SlogP: 4.17582	Reactive groups: 0

Topological Properties
Globularity: 0.0795841	Sterimol/B1: 2.54575	Sterimol/B2: 3.21177	Sterimol/B3: 5.376
Sterimol/B4: 8.00767	Sterimol/L: 19.9301

Surface and Volume Properties
Accessible surface: 655.85	Positive charged surface: 328.318	Negative charged surface: 327.532	Volume: 351.5
Hydrophobic surface: 466.119	Hydrophilic surface: 189.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.