MMsINC Database Search


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

MMsINC code: MMs00329343

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4/c1-15-2-5-18(6-3-15)24-14-23-19-12-17(4-7-20(19)24)22-13-16-8-10-21-11-9-16/h2-12,14,22H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4845 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -4.30259	SlogP: 4.60742	Reactive groups: 0

Topological Properties
Globularity: 0.0393289	Sterimol/B1: 2.53729	Sterimol/B2: 3.46694	Sterimol/B3: 3.69713
Sterimol/B4: 6.64835	Sterimol/L: 19.0759

Surface and Volume Properties
Accessible surface: 595.848	Positive charged surface: 388.531	Negative charged surface: 207.317	Volume: 318.75
Hydrophobic surface: 531.297	Hydrophilic surface: 64.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.