MMsINC Database Search


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

MMsINC code: MMs01788304

Type: Neutral
Formula: C₂₅H₂₀N₄O

SMILES:

O=C(NCc1cccnc1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1C

InChI:

InChI=1/C25H20N4O/c1-16-7-2-3-9-18(16)23-24-20(19-10-4-5-11-21(19)28-24)13-22(29-23)25(30)27-15-17-8-6-12-26-14-17/h2-14,28H,15H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.469 kcal/mol

Physical Properties
Molecular Weight: 392.462 g/mol	logS: -5.94123	SlogP: 5.28292	Reactive groups: 0

Topological Properties
Globularity: 0.0588088	Sterimol/B1: 2.32727	Sterimol/B2: 5.39901	Sterimol/B3: 5.46648
Sterimol/B4: 7.1868	Sterimol/L: 18.5411

Surface and Volume Properties
Accessible surface: 673.616	Positive charged surface: 389.744	Negative charged surface: 269.57	Volume: 382
Hydrophobic surface: 588.926	Hydrophilic surface: 84.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.