MMsINC Database Search


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

MMsINC code: MMs00106900

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCc1ccncc1)c1cc(ccc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C20H18N4O2/c25-19(23-13-15-4-8-21-9-5-15)17-2-1-3-18(12-17)20(26)24-14-16-6-10-22-11-7-16/h1-12H,13-14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6012 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -2.69666	SlogP: 2.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0390754	Sterimol/B1: 2.56382	Sterimol/B2: 3.622	Sterimol/B3: 3.62364
Sterimol/B4: 5.78075	Sterimol/L: 20.0096

Surface and Volume Properties
Accessible surface: 646.284	Positive charged surface: 429.527	Negative charged surface: 216.757	Volume: 332.625
Hydrophobic surface: 522.796	Hydrophilic surface: 123.488

Pharmacophoric Properties
Hydrogen bond donors: 2	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.