MMsINC Database Search


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

MMsINC code: MMs03033136

Type: Neutral
Formula: C₂₀H₃₀N₆O₃

SMILES:

O(C)c1cc2c(nc(nc2N)N2CCN(CC2)C(=O)CCCCCN)cc1OC

InChI:

InChI=1/C20H30N6O3/c1-28-16-12-14-15(13-17(16)29-2)23-20(24-19(14)22)26-10-8-25(9-11-26)18(27)6-4-3-5-7-21/h12-13H,3-11,21H2,1-2H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.916 kcal/mol

Physical Properties
Molecular Weight: 402.499 g/mol	logS: -3.19048	SlogP: 1.3969	Reactive groups: 0

Topological Properties
Globularity: 0.0481674	Sterimol/B1: 2.32461	Sterimol/B2: 4.51318	Sterimol/B3: 6.20068
Sterimol/B4: 6.83123	Sterimol/L: 22.725

Surface and Volume Properties
Accessible surface: 733.941	Positive charged surface: 617.839	Negative charged surface: 109.845	Volume: 389.25
Hydrophobic surface: 513.986	Hydrophilic surface: 219.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs03033137
PUBCHEM-ZINC03647286