MMsINC Database Search


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

MMsINC code: MMs00109976

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NCc1cccnc1)\C(=C/c1ccc(N(CC)CC)cc1)\C#N

InChI:

InChI=1/C20H22N4O/c1-3-24(4-2)19-9-7-16(8-10-19)12-18(13-21)20(25)23-15-17-6-5-11-22-14-17/h5-12,14H,3-4,15H2,1-2H3,(H,23,25)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4902 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.51538	SlogP: 3.41758	Reactive groups: 0

Topological Properties
Globularity: 0.0471644	Sterimol/B1: 3.09433	Sterimol/B2: 3.99908	Sterimol/B3: 5.74461
Sterimol/B4: 5.91271	Sterimol/L: 18.6733

Surface and Volume Properties
Accessible surface: 632.652	Positive charged surface: 424.68	Negative charged surface: 207.972	Volume: 344.75
Hydrophobic surface: 456.032	Hydrophilic surface: 176.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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.