MMsINC Database Search


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

MMsINC code: MMs01583195

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C1=N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H20N4O/c1-3-24(4-2)14-10-9-13-11-15(19(21)25-18(13)12-14)20-22-16-7-5-6-8-17(16)23-20/h5-12,21H,3-4H2,1-2H3,(H,22,23)/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8712 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.5826	SlogP: 4.31937	Reactive groups: 0

Topological Properties
Globularity: 0.0166931	Sterimol/B1: 2.2043	Sterimol/B2: 2.31802	Sterimol/B3: 3.93294
Sterimol/B4: 6.70884	Sterimol/L: 18.2776

Surface and Volume Properties
Accessible surface: 597.986	Positive charged surface: 383.105	Negative charged surface: 214.88	Volume: 329.375
Hydrophobic surface: 443.495	Hydrophilic surface: 154.491

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.