MMsINC Database Search


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

MMsINC code: MMs01924641

Type: Neutral
Formula: C₂₄H₂₈N₄

SMILES:

n1c2nc3c(nc2n(CCC(C)C)c1-c1ccc(cc1)C(C)(C)C)cccc3

InChI:

InChI=1/C24H28N4/c1-16(2)14-15-28-22(17-10-12-18(13-11-17)24(3,4)5)27-21-23(28)26-20-9-7-6-8-19(20)25-21/h6-13,16H,14-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.406 kcal/mol

Physical Properties
Molecular Weight: 372.516 g/mol	logS: -9.73657	SlogP: 6.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0448443	Sterimol/B1: 2.67631	Sterimol/B2: 2.86443	Sterimol/B3: 4.53342
Sterimol/B4: 9.60514	Sterimol/L: 18.159

Surface and Volume Properties
Accessible surface: 677.612	Positive charged surface: 433.685	Negative charged surface: 243.928	Volume: 388.125
Hydrophobic surface: 521.198	Hydrophilic surface: 156.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.