MMsINC Database Search


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

MMsINC code: MMs00352189

Type: Neutral
Formula: C₂₂H₂₀N₆O₂

SMILES:

O(C)c1cc(ccc1OC)Cc1n2c(nn1)-c1c(n(nc1)-c1ccc(cc1)C)N=C2

InChI:

InChI=1/C22H20N6O2/c1-14-4-7-16(8-5-14)28-21-17(12-24-28)22-26-25-20(27(22)13-23-21)11-15-6-9-18(29-2)19(10-15)30-3/h4-10,12-13H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.084 kcal/mol

Physical Properties
Molecular Weight: 400.442 g/mol	logS: -5.79437	SlogP: 3.56869	Reactive groups: 0

Topological Properties
Globularity: 0.0638412	Sterimol/B1: 3.84348	Sterimol/B2: 4.09963	Sterimol/B3: 4.23114
Sterimol/B4: 7.5522	Sterimol/L: 19.4973

Surface and Volume Properties
Accessible surface: 680.841	Positive charged surface: 458.135	Negative charged surface: 222.706	Volume: 377.25
Hydrophobic surface: 583.648	Hydrophilic surface: 97.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.