MMsINC Database Search


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

MMsINC code: MMs01462682

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N4O2/c25-20(18-14-21-19-4-2-1-3-17(18)19)23-22-13-15-5-7-16(8-6-15)24-9-11-26-12-10-24/h1-8,13-14,21H,9-12H2,(H,23,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.361 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.04694	SlogP: 2.7684	Reactive groups: 0

Topological Properties
Globularity: 0.00838338	Sterimol/B1: 2.55623	Sterimol/B2: 3.01146	Sterimol/B3: 3.02041
Sterimol/B4: 6.94214	Sterimol/L: 20.5364

Surface and Volume Properties
Accessible surface: 623.408	Positive charged surface: 404.486	Negative charged surface: 213.078	Volume: 336.625
Hydrophobic surface: 476.563	Hydrophilic surface: 146.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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.