MMsINC Database Search


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

MMsINC code: MMs02070211

Type: Neutral
Formula: C₂₁H₂₀N₆O₂

SMILES:

O=C1Nc2c(nc(nc2C(=O)N)-c2cccnc2)N1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H20N6O2/c1-21(2,3)13-6-8-14(9-7-13)27-19-16(25-20(27)29)15(17(22)28)24-18(26-19)12-5-4-10-23-11-12/h4-11H,1-3H3,(H2,22,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.179 kcal/mol

Physical Properties
Molecular Weight: 388.431 g/mol	logS: -6.39068	SlogP: 3.6186	Reactive groups: 0

Topological Properties
Globularity: 0.0233728	Sterimol/B1: 2.37491	Sterimol/B2: 4.87432	Sterimol/B3: 5.88582
Sterimol/B4: 7.03279	Sterimol/L: 16.3529

Surface and Volume Properties
Accessible surface: 630.944	Positive charged surface: 403.265	Negative charged surface: 222.092	Volume: 361.625
Hydrophobic surface: 365.583	Hydrophilic surface: 265.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.