MMsINC Database Search


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

MMsINC code: MMs01849612

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(CC)c1ccccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC

InChI:

InChI=1/C21H20N4O2/c1-3-25-20-16(13-14-9-5-7-11-17(14)22-20)19(24-25)23-21(26)15-10-6-8-12-18(15)27-4-2/h5-13H,3-4H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.363 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.37326	SlogP: 4.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0139714	Sterimol/B1: 2.02886	Sterimol/B2: 2.55097	Sterimol/B3: 3.62349
Sterimol/B4: 10.1137	Sterimol/L: 17.8731

Surface and Volume Properties
Accessible surface: 643.502	Positive charged surface: 408.915	Negative charged surface: 224.75	Volume: 347.125
Hydrophobic surface: 532.828	Hydrophilic surface: 110.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.