MMsINC Database Search


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

MMsINC code: MMs01857015

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0093 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.20652	SlogP: 4.44012	Reactive groups: 0

Topological Properties
Globularity: 0.011352	Sterimol/B1: 2.06006	Sterimol/B2: 2.46821	Sterimol/B3: 3.44382
Sterimol/B4: 9.79373	Sterimol/L: 19.5482

Surface and Volume Properties
Accessible surface: 649.815	Positive charged surface: 418.692	Negative charged surface: 219.74	Volume: 349
Hydrophobic surface: 547.752	Hydrophilic surface: 102.063

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.