MMsINC Database Search


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

MMsINC code: MMs01021956

Type: Neutral
Formula: C₂₀H₁₈N₆

SMILES:

[nH]1cc(c2c1cccc2)CCNc1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C20H18N6/c1-26-17-9-5-3-7-15(17)18-19(26)23-20(25-24-18)21-11-10-13-12-22-16-8-4-2-6-14(13)16/h2-9,12,22H,10-11H2,1H3,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2835 kcal/mol

Physical Properties
Molecular Weight: 342.406 g/mol	logS: -5.56192	SlogP: 4.01157	Reactive groups: 0

Topological Properties
Globularity: 0.0552301	Sterimol/B1: 2.14459	Sterimol/B2: 3.66031	Sterimol/B3: 5.05739
Sterimol/B4: 7.16882	Sterimol/L: 19.067

Surface and Volume Properties
Accessible surface: 620.991	Positive charged surface: 388.452	Negative charged surface: 222.869	Volume: 331.375
Hydrophobic surface: 486.116	Hydrophilic surface: 134.875

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.