MMsINC Database Search


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

MMsINC code: MMs03236503

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

[nH]1c2c(cc1C(n1nnc3c1cccc3)CCCCC)cccc2

InChI:

InChI=1/C20H22N4/c1-2-3-4-12-20(18-14-15-9-5-6-10-16(15)21-18)24-19-13-8-7-11-17(19)22-23-24/h5-11,13-14,20-21H,2-4,12H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2324 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.33603	SlogP: 5.1778	Reactive groups: 0

Topological Properties
Globularity: 0.104785	Sterimol/B1: 2.29555	Sterimol/B2: 3.42671	Sterimol/B3: 4.19993
Sterimol/B4: 10.5689	Sterimol/L: 16.47

Surface and Volume Properties
Accessible surface: 606.539	Positive charged surface: 360.151	Negative charged surface: 240.959	Volume: 330.375
Hydrophobic surface: 521.865	Hydrophilic surface: 84.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.