MMsINC Database Search


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

MMsINC code: MMs00214843

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CC)c1cc2c(N=C(NN=C2c2cccnc2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H20N4O2/c1-3-28-18-10-11-20-19(13-18)21(16-5-4-12-23-14-16)25-26-22(24-20)15-6-8-17(27-2)9-7-15/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.671 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.04781	SlogP: 3.9228	Reactive groups: 0

Topological Properties
Globularity: 0.0570452	Sterimol/B1: 2.49848	Sterimol/B2: 3.61375	Sterimol/B3: 4.07392
Sterimol/B4: 9.98374	Sterimol/L: 18.817

Surface and Volume Properties
Accessible surface: 653.354	Positive charged surface: 459.29	Negative charged surface: 194.064	Volume: 359.5
Hydrophobic surface: 550.422	Hydrophilic surface: 102.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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.