MMsINC Database Search


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

MMsINC code: MMs01701264

Type: Neutral
Formula: C₁₈H₂₀N₆

SMILES:

N1C(=NC(=NC1=N)CNc1ccccc1)Nc1ccccc1CC

InChI:

InChI=1/C18H20N6/c1-2-13-8-6-7-11-15(13)21-18-23-16(22-17(19)24-18)12-20-14-9-4-3-5-10-14/h3-11,20H,2,12H2,1H3,(H3,19,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.578 kcal/mol

Physical Properties
Molecular Weight: 320.4 g/mol	logS: -5.0644	SlogP: 3.06544	Reactive groups: 0

Topological Properties
Globularity: 0.0212265	Sterimol/B1: 3.06491	Sterimol/B2: 3.25238	Sterimol/B3: 5.80059
Sterimol/B4: 6.24825	Sterimol/L: 17.5055

Surface and Volume Properties
Accessible surface: 601.62	Positive charged surface: 379.212	Negative charged surface: 222.408	Volume: 317.5
Hydrophobic surface: 436.106	Hydrophilic surface: 165.514

Pharmacophoric Properties
Hydrogen bond donors: 4	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.