MMsINC Database Search


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

MMsINC code: MMs00080268

Type: Neutral
Formula: C₂₂H₂₄N₄

SMILES:

[nH]1c/2c(CCC\C\2=N\N=C\c2ccc(N(C)C)cc2)c2cc(ccc12)C

InChI:

InChI=1/C22H24N4/c1-15-7-12-20-19(13-15)18-5-4-6-21(22(18)24-20)25-23-14-16-8-10-17(11-9-16)26(2)3/h7-14,24H,4-6H2,1-3H3/b23-14+,25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4326 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -4.90341	SlogP: 4.70179	Reactive groups: 0

Topological Properties
Globularity: 0.00778112	Sterimol/B1: 2.93582	Sterimol/B2: 2.9913	Sterimol/B3: 4.78329
Sterimol/B4: 4.88227	Sterimol/L: 21.5071

Surface and Volume Properties
Accessible surface: 662.213	Positive charged surface: 469.086	Negative charged surface: 187.498	Volume: 359.625
Hydrophobic surface: 593.193	Hydrophilic surface: 69.02

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.