MMsINC Database Search


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

MMsINC code: MMs00874701

Type: Neutral
Formula: C₂₄H₂₆N₆O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N2CCN(CC2)c2cc(ccc2C)C)cc1

InChI:

InChI=1/C24H26N6O/c1-17-4-5-18(2)22(14-17)28-10-12-29(13-11-28)23-21-15-27-30(24(21)26-16-25-23)19-6-8-20(31-3)9-7-19/h4-9,14-16H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.087 kcal/mol

Physical Properties
Molecular Weight: 414.513 g/mol	logS: -5.84686	SlogP: 3.76754	Reactive groups: 0

Topological Properties
Globularity: 0.0476949	Sterimol/B1: 2.18927	Sterimol/B2: 2.43456	Sterimol/B3: 5.94896
Sterimol/B4: 7.22507	Sterimol/L: 22.4818

Surface and Volume Properties
Accessible surface: 710.534	Positive charged surface: 510.888	Negative charged surface: 194.932	Volume: 408.75
Hydrophobic surface: 616.518	Hydrophilic surface: 94.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.