MMsINC Database Search


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

MMsINC code: MMs01564181

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C20H20N4O/c1-15-11-16(2)23-20(22-15)24-21-13-18-9-6-10-19(12-18)25-14-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H,22,23,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6004 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.95657	SlogP: 4.38484	Reactive groups: 0

Topological Properties
Globularity: 0.0192369	Sterimol/B1: 2.29793	Sterimol/B2: 3.6169	Sterimol/B3: 3.6187
Sterimol/B4: 7.08175	Sterimol/L: 21.3975

Surface and Volume Properties
Accessible surface: 658.431	Positive charged surface: 412.236	Negative charged surface: 246.194	Volume: 336.625
Hydrophobic surface: 571.619	Hydrophilic surface: 86.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.