MMsINC Database Search


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

MMsINC code: MMs01849848

Type: Neutral
Formula: C₂₅H₂₀N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3)Cc1ccccc1

InChI:

InChI=1/C25H20N4O2/c26-23-21(25(30)31-16-18-11-5-2-6-12-18)22-24(28-20-14-8-7-13-19(20)27-22)29(23)15-17-9-3-1-4-10-17/h1-14H,15-16,26H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.52 kcal/mol

Physical Properties
Molecular Weight: 408.461 g/mol	logS: -6.49608	SlogP: 5.1048	Reactive groups: 0

Topological Properties
Globularity: 0.177905	Sterimol/B1: 2.40487	Sterimol/B2: 2.65424	Sterimol/B3: 6.93243
Sterimol/B4: 11.6153	Sterimol/L: 15.2866

Surface and Volume Properties
Accessible surface: 703.639	Positive charged surface: 388.881	Negative charged surface: 314.758	Volume: 392.75
Hydrophobic surface: 583.049	Hydrophilic surface: 120.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.