MMsINC Database Search


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

MMsINC code: MMs01289785

Type: Neutral
Formula: C₂₄H₂₂N₆O

SMILES:

O=C(Nc1ccc(N(Cc2nc3n(c2)C=CC=C3)Cc2nc3n(c2)C=CC=C3)cc1)C

InChI:

InChI=1/C24H22N6O/c1-18(31)25-19-8-10-22(11-9-19)30(16-20-14-28-12-4-2-6-23(28)26-20)17-21-15-29-13-5-3-7-24(29)27-21/h2-15H,16-17H2,1H3,(H,25,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.386 kcal/mol

Physical Properties
Molecular Weight: 410.481 g/mol	logS: -3.82506	SlogP: 4.7726	Reactive groups: 0

Topological Properties
Globularity: 0.0690046	Sterimol/B1: 1.969	Sterimol/B2: 3.01633	Sterimol/B3: 4.1308
Sterimol/B4: 13.1007	Sterimol/L: 18.0657

Surface and Volume Properties
Accessible surface: 707.44	Positive charged surface: 421.63	Negative charged surface: 285.81	Volume: 400.125
Hydrophobic surface: 599.071	Hydrophilic surface: 108.369

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.